(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one

C16H22O4 — CID 139589747

IUPAC(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@@H]1C=C2C=C[C@@]3(C)OCCC(=O)[C@]3(C)[C@H]2[C@@H](O)C1O
InChIInChI=1S/C16H22O4/c1-9-8-10-4-6-15(2)16(3,11(17)5-7-20-15)12(10)14(19)13(9)18/h4,6,8-9,12-14,18-19H,5,7H2,1-3H3/t9-,12-,13?,14-,15-,16-/m1/s1
InChIKeyOIHNLYQDQZSUTR-BPYXAHRJSA-N
MW278.35 g/mol
LogP1.22
Rot. Bonds

About (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one

(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (PubChem CID 139589747) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
PubChem CID139589747
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one
SMILESC[C@@H]1C=C2C=C[C@@]3(C)OCCC(=O)[C@]3(C)[C@H]2[C@@H](O)C1O
InChIInChI=1S/C16H22O4/c1-9-8-10-4-6-15(2)16(3,11(17)5-7-20-15)12(10)14(19)13(9)18/h4,6,8-9,12-14,18-19H,5,7H2,1-3H3/t9-,12-,13?,14-,15-,16-/m1/s1
InChIKeyOIHNLYQDQZSUTR-BPYXAHRJSA-N
XLogP1.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one (CID 139589747) is (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is C[C@@H]1C=C2C=C[C@@]3(C)OCCC(=O)[C@]3(C)[C@H]2[C@@H](O)C1O.
What is the InChIKey of (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
The InChIKey is OIHNLYQDQZSUTR-BPYXAHRJSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-8-10-4-6-15(2)16(3,11(17)5-7-20-15)12(10)14(19)13(9)18/h4,6,8-9,12-14,18-19H,5,7H2,1-3H3/t9-,12-,13?,14-,15-,16-/m1/s1.
What are the key properties of (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one?
(4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,10R,10aS,10bR)-9,10-dihydroxy-4a,8,10b-trimethyl-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 139589747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).