(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C24H32O8 — CID 146167314

IUPAC(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESC=CC(O)CC1=C[C@H]2C(C3C=C[C@]2(CC(O)C=C)C(=O)C3(OC)OC)C(OC)(OC)C1=O
InChIInChI=1S/C24H32O8/c1-7-15(25)11-14-12-18-19(24(31-5,32-6)20(14)27)17-9-10-22(18,13-16(26)8-2)21(28)23(17,29-3)30-4/h7-10,12,15-19,25-26H,1-2,11,13H2,3-6H3/t15?,16?,17?,18-,19?,22+/m0/s1
InChIKeyCENCAEGSRZTUAI-WRIJVJTLSA-N
MW448.51 g/mol
LogP1.34
Rot. Bonds10

About (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 146167314) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID146167314
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESC=CC(O)CC1=C[C@H]2C(C3C=C[C@]2(CC(O)C=C)C(=O)C3(OC)OC)C(OC)(OC)C1=O
InChIInChI=1S/C24H32O8/c1-7-15(25)11-14-12-18-19(24(31-5,32-6)20(14)27)17-9-10-22(18,13-16(26)8-2)21(28)23(17,29-3)30-4/h7-10,12,15-19,25-26H,1-2,11,13H2,3-6H3/t15?,16?,17?,18-,19?,22+/m0/s1
InChIKeyCENCAEGSRZTUAI-WRIJVJTLSA-N
XLogP1.34
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 146167314) is (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is C=CC(O)CC1=C[C@H]2C(C3C=C[C@]2(CC(O)C=C)C(=O)C3(OC)OC)C(OC)(OC)C1=O.
What is the InChIKey of (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is CENCAEGSRZTUAI-WRIJVJTLSA-N. The full InChI is InChI=1S/C24H32O8/c1-7-15(25)11-14-12-18-19(24(31-5,32-6)20(14)27)17-9-10-22(18,13-16(26)8-2)21(28)23(17,29-3)30-4/h7-10,12,15-19,25-26H,1-2,11,13H2,3-6H3/t15?,16?,17?,18-,19?,22+/m0/s1.
What are the key properties of (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 448.51 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-5,8-bis(2-hydroxybut-3-enyl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 146167314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).