3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one

C21H32O8 — CID 163028636

IUPAC3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one
SMILESCC1=C2C(C)C3OC(=O)C(O)C4(O)C(C)C(O)C(O)C(C2(C)C(O)C(O)C1)C34C
InChIInChI=1S/C21H32O8/c1-7-6-10(22)15(25)19(4)11(7)8(2)17-20(5)14(19)13(24)12(23)9(3)21(20,28)16(26)18(27)29-17/h8-10,12-17,22-26,28H,6H2,1-5H3
InChIKeyZGNIDKSDDMXYIC-UHFFFAOYSA-N
MW412.48 g/mol
LogP-0.90
Rot. Bonds

About 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one

3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one (PubChem CID 163028636) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one.

Molecular Properties

Compound Name3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one
PubChem CID163028636
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one
SMILESCC1=C2C(C)C3OC(=O)C(O)C4(O)C(C)C(O)C(O)C(C2(C)C(O)C(O)C1)C34C
InChIInChI=1S/C21H32O8/c1-7-6-10(22)15(25)19(4)11(7)8(2)17-20(5)14(19)13(24)12(23)9(3)21(20,28)16(26)18(27)29-17/h8-10,12-17,22-26,28H,6H2,1-5H3
InChIKeyZGNIDKSDDMXYIC-UHFFFAOYSA-N
XLogP-0.90
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one with MolForge

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Related Compounds

(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 101242877
(1S,2S,3S,7R,8R,9S,12R,13R,14R,15S,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
CID 124871087
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
(3S,3aS,6S,8S,9R,9aS,9bR)-8,9-dihydroxy-3,6,9a-trimethyl-3,3a,4,5,6,8,9,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102176997
6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione
CID 101087895
(3R,3aS,5aS,6R,9aS,9bR)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163009014

Frequently Asked Questions

What is the IUPAC name of 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one?
The IUPAC name of 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one (CID 163028636) is 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one.
What is the SMILES notation for 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one?
The canonical SMILES for 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one is CC1=C2C(C)C3OC(=O)C(O)C4(O)C(C)C(O)C(O)C(C2(C)C(O)C(O)C1)C34C.
What is the InChIKey of 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one?
The InChIKey is ZGNIDKSDDMXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-7-6-10(22)15(25)19(4)11(7)8(2)17-20(5)14(19)13(24)12(23)9(3)21(20,28)16(26)18(27)29-17/h8-10,12-17,22-26,28H,6H2,1-5H3.
What are the key properties of 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one?
3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one has a molecular weight of 412.48 g/mol, XLogP of -0.90, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,12,13,15,16-hexahydroxy-2,6,8,14,17-pentamethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-6-en-11-one is sourced from PubChem (CID 163028636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).