(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one

C27H26O5 — CID 70621180

IUPAC(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one
SMILESCOc1ccc2c(c1)O[C@@H]1C(=C2)C(=O)C2=Cc3ccc(OC)cc3O[C@@H]2C12CCCCC2
InChIInChI=1S/C27H26O5/c1-29-18-8-6-16-12-20-24(28)21-13-17-7-9-19(30-2)15-23(17)32-26(21)27(10-4-3-5-11-27)25(20)31-22(16)14-18/h6-9,12-15,25-26H,3-5,10-11H2,1-2H3/t25-,26+
InChIKeyCOYHVULYGDQZMA-WMPKNSHKSA-N
MW430.50 g/mol
LogP5.23
Rot. Bonds2

About (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one

(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one (PubChem CID 70621180) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one.

Molecular Properties

Compound Name(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one
PubChem CID70621180
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one
SMILESCOc1ccc2c(c1)O[C@@H]1C(=C2)C(=O)C2=Cc3ccc(OC)cc3O[C@@H]2C12CCCCC2
InChIInChI=1S/C27H26O5/c1-29-18-8-6-16-12-20-24(28)21-13-17-7-9-19(30-2)15-23(17)32-26(21)27(10-4-3-5-11-27)25(20)31-22(16)14-18/h6-9,12-15,25-26H,3-5,10-11H2,1-2H3/t25-,26+
InChIKeyCOYHVULYGDQZMA-WMPKNSHKSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one with MolForge

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Related Compounds

7-methoxyspiro[chromene-2,1'-cycloheptane]
CID 15081060
(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
CID 154714956
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
CID 139067197
3-amino-7-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 82020765
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
3,7-dimethoxy-2,2-dimethylchromene
CID 70516159
7-methoxy-3-(4-methoxyphenyl)-2H-chromene
CID 58678829
6-methoxy-1-benzofuran-3-one
CID 585368
(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17479121
(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11572462

Frequently Asked Questions

What is the IUPAC name of (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one?
The IUPAC name of (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one (CID 70621180) is (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one.
What is the SMILES notation for (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one?
The canonical SMILES for (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one is COc1ccc2c(c1)O[C@@H]1C(=C2)C(=O)C2=Cc3ccc(OC)cc3O[C@@H]2C12CCCCC2.
What is the InChIKey of (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one?
The InChIKey is COYHVULYGDQZMA-WMPKNSHKSA-N. The full InChI is InChI=1S/C27H26O5/c1-29-18-8-6-16-12-20-24(28)21-13-17-7-9-19(30-2)15-23(17)32-26(21)27(10-4-3-5-11-27)25(20)31-22(16)14-18/h6-9,12-15,25-26H,3-5,10-11H2,1-2H3/t25-,26+.
What are the key properties of (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one?
(5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one has a molecular weight of 430.50 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6aS)-3,9-dimethoxyspiro[5a,6a-dihydrochromeno[3,2-b]xanthene-6,1'-cyclohexane]-13-one is sourced from PubChem (CID 70621180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).