(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one

C20H26O4 — CID 132604978

IUPAC(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
SMILESCC1(C)CCC(O)[C@]2(C)c3c(O)cc4c(c3CC[C@@H]12)C(=O)OCC4
InChIInChI=1S/C20H26O4/c1-19(2)8-6-15(22)20(3)14(19)5-4-12-16-11(7-9-24-18(16)23)10-13(21)17(12)20/h10,14-15,21-22H,4-9H2,1-3H3/t14-,15?,20+/m0/s1
InChIKeyZSKAIOHXGQRCON-UZMOSDRWSA-N
MW330.42 g/mol
LogP3.11
Rot. Bonds

About (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one

(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one (PubChem CID 132604978) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one.

Molecular Properties

Compound Name(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
PubChem CID132604978
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
SMILESCC1(C)CCC(O)[C@]2(C)c3c(O)cc4c(c3CC[C@@H]12)C(=O)OCC4
InChIInChI=1S/C20H26O4/c1-19(2)8-6-15(22)20(3)14(19)5-4-12-16-11(7-9-24-18(16)23)10-13(21)17(12)20/h10,14-15,21-22H,4-9H2,1-3H3/t14-,15?,20+/m0/s1
InChIKeyZSKAIOHXGQRCON-UZMOSDRWSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
The IUPAC name of (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one (CID 132604978) is (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one.
What is the SMILES notation for (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
The canonical SMILES for (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one is CC1(C)CCC(O)[C@]2(C)c3c(O)cc4c(c3CC[C@@H]12)C(=O)OCC4.
What is the InChIKey of (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
The InChIKey is ZSKAIOHXGQRCON-UZMOSDRWSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2)8-6-15(22)20(3)14(19)5-4-12-16-11(7-9-24-18(16)23)10-13(21)17(12)20/h10,14-15,21-22H,4-9H2,1-3H3/t14-,15?,20+/m0/s1.
What are the key properties of (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one has a molecular weight of 330.42 g/mol, XLogP of 3.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one is sourced from PubChem (CID 132604978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).