(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C21H30O2 — CID 91932463

IUPAC(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C21H30O2/c1-6-11-20(2,3)14-7-9-16-17-13-15(22)8-10-18(17)21(4,5)23-19(16)12-14/h7,9,12,17-18H,6,8,10-11,13H2,1-5H3/t17-,18+/m0/s1
InChIKeyGURAOGHKBUFCRQ-ZWKOTPCHSA-N
MW314.47 g/mol
LogP5.39
Rot. Bonds3

About (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 91932463) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
PubChem CID91932463
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C21H30O2/c1-6-11-20(2,3)14-7-9-16-17-13-15(22)8-10-18(17)21(4,5)23-19(16)12-14/h7,9,12,17-18H,6,8,10-11,13H2,1-5H3/t17-,18+/m0/s1
InChIKeyGURAOGHKBUFCRQ-ZWKOTPCHSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (CID 91932463) is (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The InChIKey is GURAOGHKBUFCRQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-11-20(2,3)14-7-9-16-17-13-15(22)8-10-18(17)21(4,5)23-19(16)12-14/h7,9,12,17-18H,6,8,10-11,13H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 314.47 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 91932463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).