(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one

C16H20O4 — CID 10660084

IUPAC(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1c2c(c(C)c3c1OC(=O)[C@@]3(C)O)[C@@H](C)CCC2
InChIInChI=1S/C16H20O4/c1-8-6-5-7-10-11(8)9(2)12-14(13(10)19-4)20-15(17)16(12,3)18/h8,18H,5-7H2,1-4H3/t8-,16-/m0/s1
InChIKeyFCMSAPXDFYCBGJ-PWJLMRLQSA-N
MW276.33 g/mol
LogP2.57
Rot. Bonds1

About (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one

(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 10660084) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID10660084
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCOc1c2c(c(C)c3c1OC(=O)[C@@]3(C)O)[C@@H](C)CCC2
InChIInChI=1S/C16H20O4/c1-8-6-5-7-10-11(8)9(2)12-14(13(10)19-4)20-15(17)16(12,3)18/h8,18H,5-7H2,1-4H3/t8-,16-/m0/s1
InChIKeyFCMSAPXDFYCBGJ-PWJLMRLQSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one (CID 10660084) is (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one is COc1c2c(c(C)c3c1OC(=O)[C@@]3(C)O)[C@@H](C)CCC2.
What is the InChIKey of (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is FCMSAPXDFYCBGJ-PWJLMRLQSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-6-5-7-10-11(8)9(2)12-14(13(10)19-4)20-15(17)16(12,3)18/h8,18H,5-7H2,1-4H3/t8-,16-/m0/s1.
What are the key properties of (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
(3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 276.33 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-hydroxy-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 10660084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).