(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

C30H38O6 — CID 171357824

IUPAC(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
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@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@@H]12
InChIInChI=1S/C30H38O6/c1-13-6-22-17(14(2)26(33)35-22)7-20-25(13)16-10-29(20,5)30(11-16)19-8-18-15(3)21(31)9-24(32)28(18,4)12-23(19)36-27(30)34/h13,16-19,21-24,31-32H,2-3,6-12H2,1,4-5H3/t13-,16+,17+,18-,19-,21+,22-,23+,24-,28+,29+,30+/m0/s1
InChIKeyJSIMSGOPZSHAQA-MKHPKQIFSA-N
MW494.63 g/mol
LogP3.87
Rot. Bonds

About (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

(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 (PubChem CID 171357824) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171357824
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name(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
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@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@@H]12
InChIInChI=1S/C30H38O6/c1-13-6-22-17(14(2)26(33)35-22)7-20-25(13)16-10-29(20,5)30(11-16)19-8-18-15(3)21(31)9-24(32)28(18,4)12-23(19)36-27(30)34/h13,16-19,21-24,31-32H,2-3,6-12H2,1,4-5H3/t13-,16+,17+,18-,19-,21+,22-,23+,24-,28+,29+,30+/m0/s1
InChIKeyJSIMSGOPZSHAQA-MKHPKQIFSA-N
XLogP3.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@@]3(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JSIMSGOPZSHAQA-MKHPKQIFSA-N. The full InChI is InChI=1S/C30H38O6/c1-13-6-22-17(14(2)26(33)35-22)7-20-25(13)16-10-29(20,5)30(11-16)19-8-18-15(3)21(31)9-24(32)28(18,4)12-23(19)36-27(30)34/h13,16-19,21-24,31-32H,2-3,6-12H2,1,4-5H3/t13-,16+,17+,18-,19-,21+,22-,23+,24-,28+,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.63 g/mol, XLogP of 3.87, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171357824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).