(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol

C21H30O2 — CID 53324437

IUPAC(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(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/h7-9,12,17-18,22H,6,10-11,13H2,1-5H3/t17-,18+/m0/s1
InChIKeyUBOANNUIQUGQQJ-ZWKOTPCHSA-N
MW314.47 g/mol
LogP5.87
Rot. Bonds3

About (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol

(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol (PubChem CID 53324437) 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)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol.

Molecular Properties

Compound Name(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol
PubChem CID53324437
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol
SMILESCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(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/h7-9,12,17-18,22H,6,10-11,13H2,1-5H3/t17-,18+/m0/s1
InChIKeyUBOANNUIQUGQQJ-ZWKOTPCHSA-N
XLogP5.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.87
H-Bond Donors ≤ 51
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)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol?
The IUPAC name of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol (CID 53324437) is (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol.
What is the SMILES notation for (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol?
The canonical SMILES for (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol is CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(O)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol?
The InChIKey is UBOANNUIQUGQQJ-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/h7-9,12,17-18,22H,6,10-11,13H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of (6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol?
(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol has a molecular weight of 314.47 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 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)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-ol is sourced from PubChem (CID 53324437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).