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

C24H38O7 — CID 67937848

IUPAC(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-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]3C(OC3CCCO3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C24H38O7/c1-7-21(4)13-15(26)24(28)22(5)14(25)10-11-20(2,3)18(22)17(19(27)23(24,6)31-21)30-16-9-8-12-29-16/h7,14,16-19,25,27-28H,1,8-13H2,2-6H3/t14-,16?,17?,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyKHMVXUNLSZSTLW-OTRPOGGOSA-N
MW438.56 g/mol
LogP2.11
Rot. Bonds3

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

(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (PubChem CID 67937848) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
PubChem CID67937848
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-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]3C(OC3CCCO3)[C@H](O)[C@@]2(C)O1
InChIInChI=1S/C24H38O7/c1-7-21(4)13-15(26)24(28)22(5)14(25)10-11-20(2,3)18(22)17(19(27)23(24,6)31-21)30-16-9-8-12-29-16/h7,14,16-19,25,27-28H,1,8-13H2,2-6H3/t14-,16?,17?,18-,19-,21-,22-,23+,24-/m0/s1
InChIKeyKHMVXUNLSZSTLW-OTRPOGGOSA-N
XLogP2.11
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-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,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (CID 67937848) is (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-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]3C(OC3CCCO3)[C@H](O)[C@@]2(C)O1.
What is the InChIKey of (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
The InChIKey is KHMVXUNLSZSTLW-OTRPOGGOSA-N. The full InChI is InChI=1S/C24H38O7/c1-7-21(4)13-15(26)24(28)22(5)14(25)10-11-20(2,3)18(22)17(19(27)23(24,6)31-21)30-16-9-8-12-29-16/h7,14,16-19,25,27-28H,1,8-13H2,2-6H3/t14-,16?,17?,18-,19-,21-,22-,23+,24-/m0/s1.
What are the key properties of (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?
(3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one has a molecular weight of 438.56 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-6-(oxolan-2-yloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 67937848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).