(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione

C30H32O7 — CID 126581176

IUPAC(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@@H]2C23C1CC(=O)[C@]2(O)C3CC1C(=O)C[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C30H32O7/c1-12-5-7-16-14(3)27(33)36-25(16)24-18(12)9-21(31)19(24)10-22-29-20(11-23(32)30(22,29)35)13(2)6-8-17-15(4)28(34)37-26(17)29/h16-20,22,24-26,35H,1-11H2/t16-,17-,18-,19?,20?,22?,24+,25-,26-,29?,30+/m0/s1
InChIKeyZWYNDZAKIMVAGK-UVBMSGPRSA-N
MW504.58 g/mol
LogP3.03
Rot. Bonds2

About (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione

(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione (PubChem CID 126581176) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione.

Molecular Properties

Compound Name(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione
PubChem CID126581176
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@@H]2C23C1CC(=O)[C@]2(O)C3CC1C(=O)C[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C30H32O7/c1-12-5-7-16-14(3)27(33)36-25(16)24-18(12)9-21(31)19(24)10-22-29-20(11-23(32)30(22,29)35)13(2)6-8-17-15(4)28(34)37-26(17)29/h16-20,22,24-26,35H,1-11H2/t16-,17-,18-,19?,20?,22?,24+,25-,26-,29?,30+/m0/s1
InChIKeyZWYNDZAKIMVAGK-UVBMSGPRSA-N
XLogP3.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione?
The IUPAC name of (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione (CID 126581176) is (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione.
What is the SMILES notation for (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione?
The canonical SMILES for (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione is C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2C23C1CC(=O)[C@]2(O)C3CC1C(=O)C[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione?
The InChIKey is ZWYNDZAKIMVAGK-UVBMSGPRSA-N. The full InChI is InChI=1S/C30H32O7/c1-12-5-7-16-14(3)27(33)36-25(16)24-18(12)9-21(31)19(24)10-22-29-20(11-23(32)30(22,29)35)13(2)6-8-17-15(4)28(34)37-26(17)29/h16-20,22,24-26,35H,1-11H2/t16-,17-,18-,19?,20?,22?,24+,25-,26-,29?,30+/m0/s1.
What are the key properties of (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione?
(2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione has a molecular weight of 504.58 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,10S,13S)-14-[[(3aS,6aR,9aR,9bR)-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[8,7-b]furan-9-yl]methyl]-13-hydroxy-5,9-dimethylidene-3-oxatetracyclo[8.4.0.01,13.02,6]tetradecane-4,12-dione is sourced from PubChem (CID 126581176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).