(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one

C20H30O3 — CID 127036417

IUPAC(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one
SMILESC[C@@H]1OC(=O)C[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h4-5,12-17,21H,6-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,19+,20-/m0/s1
InChIKeyRKMVFNWSHLKREB-ZNIJALAVSA-N
MW318.46 g/mol
LogP3.71
Rot. Bonds

About (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one

(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one (PubChem CID 127036417) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one.

Molecular Properties

Compound Name(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one
PubChem CID127036417
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one
SMILESC[C@@H]1OC(=O)C[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H30O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h4-5,12-17,21H,6-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,19+,20-/m0/s1
InChIKeyRKMVFNWSHLKREB-ZNIJALAVSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one?
The IUPAC name of (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one (CID 127036417) is (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one.
What is the SMILES notation for (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one?
The canonical SMILES for (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one is C[C@@H]1OC(=O)C[C@H]2[C@@H]3C=C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one?
The InChIKey is RKMVFNWSHLKREB-ZNIJALAVSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h4-5,12-17,21H,6-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,19+,20-/m0/s1.
What are the key properties of (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one?
(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one is sourced from PubChem (CID 127036417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).