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

C16H24O4 — CID 139589850

IUPAC(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@]3(C)OC(=O)C[C@H](O)[C@]23C)C1
InChIInChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1
InChIKeyULPLFCQFWQHTEY-PFAZVANRSA-N
MW280.36 g/mol
LogP1.80
Rot. Bonds

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

(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one (PubChem CID 139589850) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one
PubChem CID139589850
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@]3(C)OC(=O)C[C@H](O)[C@]23C)C1
InChIInChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1
InChIKeyULPLFCQFWQHTEY-PFAZVANRSA-N
XLogP1.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one?
The IUPAC name of (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one (CID 139589850) is (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one.
What is the SMILES notation for (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one?
The canonical SMILES for (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one is C[C@@]1(O)CC[C@H]2[C@@H](C=C[C@@]3(C)OC(=O)C[C@H](O)[C@]23C)C1.
What is the InChIKey of (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one?
The InChIKey is ULPLFCQFWQHTEY-PFAZVANRSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1.
What are the key properties of (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one?
(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one has a molecular weight of 280.36 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 139589850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).