(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one

C20H32O6 — CID 10044542

IUPAC(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1
InChIKeyWPDITXOBNLYZHH-KAACEJSMSA-N
MW368.47 g/mol
LogP0.95
Rot. Bonds1

About (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (PubChem CID 10044542) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
PubChem CID10044542
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1
InChIKeyWPDITXOBNLYZHH-KAACEJSMSA-N
XLogP0.95
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (CID 10044542) is (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The InChIKey is WPDITXOBNLYZHH-KAACEJSMSA-N. The full InChI is InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14-,15-,17-,18-,19+,20-/m0/s1.
What are the key properties of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one has a molecular weight of 368.47 g/mol, XLogP of 0.95, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 10044542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).