(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C14H18O4 — CID 53362216

IUPAC(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)O)CC2
InChIInChI=1S/C14H18O4/c1-7-5-12(16)14(18)13(17)10-4-3-9(8(2)15)6-11(7)10/h5,8-9,15H,3-4,6H2,1-2H3,(H2,16,17,18)/t8?,9-/m0/s1
InChIKeyMNXCDCDAUJZGSY-GKAPJAKFSA-N
MW250.29 g/mol
LogP1.25
Rot. Bonds1

About (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 53362216) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID53362216
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)O)CC2
InChIInChI=1S/C14H18O4/c1-7-5-12(16)14(18)13(17)10-4-3-9(8(2)15)6-11(7)10/h5,8-9,15H,3-4,6H2,1-2H3,(H2,16,17,18)/t8?,9-/m0/s1
InChIKeyMNXCDCDAUJZGSY-GKAPJAKFSA-N
XLogP1.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 53362216) is (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is Cc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)O)CC2.
What is the InChIKey of (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is MNXCDCDAUJZGSY-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-5-12(16)14(18)13(17)10-4-3-9(8(2)15)6-11(7)10/h5,8-9,15H,3-4,6H2,1-2H3,(H2,16,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
(2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 250.29 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-dihydroxy-2-(1-hydroxyethyl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 53362216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).