(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione

C30H38O5 — CID 132933762

IUPAC(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@]1(C)C[C@@H]3C[C@@]12C(=O)O[C@H]1C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]12
InChIInChI=1S/C30H38O5/c1-14-8-24-21(11-20-18(14)6-7-29(20,5)33)30(27(32)35-24)13-17-12-28(30,4)22-10-19-16(3)26(31)34-23(19)9-15(2)25(17)22/h8,15,17-21,23-24,33H,3,6-7,9-13H2,1-2,4-5H3/t15-,17+,18+,19+,20+,21-,23-,24-,28+,29+,30+/m0/s1
InChIKeySAUDPNPPZIWRTA-ISQKSTANSA-N
MW478.63 g/mol
LogP4.90
Rot. Bonds

About (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione

(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione (PubChem CID 132933762) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione.

Molecular Properties

Compound Name(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
PubChem CID132933762
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@]1(C)C[C@@H]3C[C@@]12C(=O)O[C@H]1C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]12
InChIInChI=1S/C30H38O5/c1-14-8-24-21(11-20-18(14)6-7-29(20,5)33)30(27(32)35-24)13-17-12-28(30,4)22-10-19-16(3)26(31)34-23(19)9-15(2)25(17)22/h8,15,17-21,23-24,33H,3,6-7,9-13H2,1-2,4-5H3/t15-,17+,18+,19+,20+,21-,23-,24-,28+,29+,30+/m0/s1
InChIKeySAUDPNPPZIWRTA-ISQKSTANSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione with MolForge

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Related Compounds

(1'R,3S,3aR,4'R,4aS,6R,8S,8'S,8aR,9aR,10'S,12'R)-6,8-dihydroxy-1',8a,10'-trimethyl-5,5'-dimethylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
CID 171357824
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aS,5aS,6S,8S,8aS,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 162953637
8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 14021501
(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
[(3aS,5aR,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
CID 162922239
6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one
CID 162853437
(1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
CID 14313754
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 155512945

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione?
The IUPAC name of (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione (CID 132933762) is (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione.
What is the SMILES notation for (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione?
The canonical SMILES for (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione is C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@@]1(C)C[C@@H]3C[C@@]12C(=O)O[C@H]1C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@@H]12.
What is the InChIKey of (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione?
The InChIKey is SAUDPNPPZIWRTA-ISQKSTANSA-N. The full InChI is InChI=1S/C30H38O5/c1-14-8-24-21(11-20-18(14)6-7-29(20,5)33)30(27(32)35-24)13-17-12-28(30,4)22-10-19-16(3)26(31)34-23(19)9-15(2)25(17)22/h8,15,17-21,23-24,33H,3,6-7,9-13H2,1-2,4-5H3/t15-,17+,18+,19+,20+,21-,23-,24-,28+,29+,30+/m0/s1.
What are the key properties of (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione?
(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione has a molecular weight of 478.63 g/mol, XLogP of 4.90, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione is sourced from PubChem (CID 132933762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).