(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one

C14H16O3 — CID 167593010

IUPAC(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
SMILESCc1ccc2c(c1)C(=O)O[C@@H]1C[C@H](O)CC[C@H]21
InChIInChI=1S/C14H16O3/c1-8-2-4-10-11-5-3-9(15)7-13(11)17-14(16)12(10)6-8/h2,4,6,9,11,13,15H,3,5,7H2,1H3/t9-,11-,13-/m1/s1
InChIKeySLLGPLWAXAYFPD-IRUJWGPZSA-N
MW232.28 g/mol
LogP2.16
Rot. Bonds

About (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one

(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one (PubChem CID 167593010) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
PubChem CID167593010
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
SMILESCc1ccc2c(c1)C(=O)O[C@@H]1C[C@H](O)CC[C@H]21
InChIInChI=1S/C14H16O3/c1-8-2-4-10-11-5-3-9(15)7-13(11)17-14(16)12(10)6-8/h2,4,6,9,11,13,15H,3,5,7H2,1H3/t9-,11-,13-/m1/s1
InChIKeySLLGPLWAXAYFPD-IRUJWGPZSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one?
The IUPAC name of (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one (CID 167593010) is (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one.
What is the SMILES notation for (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one?
The canonical SMILES for (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one is Cc1ccc2c(c1)C(=O)O[C@@H]1C[C@H](O)CC[C@H]21.
What is the InChIKey of (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one?
The InChIKey is SLLGPLWAXAYFPD-IRUJWGPZSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-2-4-10-11-5-3-9(15)7-13(11)17-14(16)12(10)6-8/h2,4,6,9,11,13,15H,3,5,7H2,1H3/t9-,11-,13-/m1/s1.
What are the key properties of (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one?
(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one has a molecular weight of 232.28 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 167593010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).