(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C16H18O4 — CID 71207692

IUPAC(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCC1(C)Oc2cccc(O)c2[C@H]2C=C(C(=O)O)CCC21
InChIInChI=1S/C16H18O4/c1-16(2)11-7-6-9(15(18)19)8-10(11)14-12(17)4-3-5-13(14)20-16/h3-5,8,10-11,17H,6-7H2,1-2H3,(H,18,19)/t10-,11?/m0/s1
InChIKeyBFDOVVUCKONYOB-VUWPPUDQSA-N
MW274.32 g/mol
LogP3.07
Rot. Bonds1

About (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 71207692) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID71207692
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCC1(C)Oc2cccc(O)c2[C@H]2C=C(C(=O)O)CCC21
InChIInChI=1S/C16H18O4/c1-16(2)11-7-6-9(15(18)19)8-10(11)14-12(17)4-3-5-13(14)20-16/h3-5,8,10-11,17H,6-7H2,1-2H3,(H,18,19)/t10-,11?/m0/s1
InChIKeyBFDOVVUCKONYOB-VUWPPUDQSA-N
XLogP3.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 71207692) is (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CC1(C)Oc2cccc(O)c2[C@H]2C=C(C(=O)O)CCC21.
What is the InChIKey of (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is BFDOVVUCKONYOB-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2)11-7-6-9(15(18)19)8-10(11)14-12(17)4-3-5-13(14)20-16/h3-5,8,10-11,17H,6-7H2,1-2H3,(H,18,19)/t10-,11?/m0/s1.
What are the key properties of (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 71207692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).