(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one

C21H28O4 — CID 11508443

IUPAC(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
SMILESCOc1c(O)c2c(c3c1CCOC3=O)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H28O4/c1-20(2)9-5-10-21(3)14(20)7-6-12-15-13(8-11-25-19(15)23)18(24-4)17(22)16(12)21/h14,22H,5-11H2,1-4H3/t14-,21-/m0/s1
InChIKeyQAIIXQJPXUSTBS-QKKBWIMNSA-N
MW344.45 g/mol
LogP4.14
Rot. Bonds1

About (6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one

(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one (PubChem CID 11508443) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (6aS,10aS)-11-hydroxy-12-methoxy-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)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
PubChem CID11508443
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
SMILESCOc1c(O)c2c(c3c1CCOC3=O)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C21H28O4/c1-20(2)9-5-10-21(3)14(20)7-6-12-15-13(8-11-25-19(15)23)18(24-4)17(22)16(12)21/h14,22H,5-11H2,1-4H3/t14-,21-/m0/s1
InChIKeyQAIIXQJPXUSTBS-QKKBWIMNSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aS,10aS)-11-hydroxy-12-methoxy-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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Related Compounds

(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 14167541
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CID 11075693
(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
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961
(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950406
7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950405
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one
CID 127028077
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
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(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
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CID 15870443
(1Z,4aS,8aS)-1-(hydroxymethylidene)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10489226

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-11-hydroxy-12-methoxy-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)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one (CID 11508443) is (6aS,10aS)-11-hydroxy-12-methoxy-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)-11-hydroxy-12-methoxy-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)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one is COc1c(O)c2c(c3c1CCOC3=O)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
The InChIKey is QAIIXQJPXUSTBS-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H28O4/c1-20(2)9-5-10-21(3)14(20)7-6-12-15-13(8-11-25-19(15)23)18(24-4)17(22)16(12)21/h14,22H,5-11H2,1-4H3/t14-,21-/m0/s1.
What are the key properties of (6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one?
(6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one has a molecular weight of 344.45 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-11-hydroxy-12-methoxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one is sourced from PubChem (CID 11508443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).