(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one

C20H22O6 — CID 12040052

IUPAC(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](CO)C2
InChIInChI=1S/C20H22O6/c1-23-16-6-5-13-14(9-15(16)22)12(10-21)7-11-8-17(24-2)19(25-3)20(26-4)18(11)13/h5-6,8-9,12,21H,7,10H2,1-4H3/t12-/m1/s1
InChIKeyFDCARDBFVNQFIZ-GFCCVEGCSA-N
MW358.39 g/mol
LogP2.38
Rot. Bonds5

About (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one

(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one (PubChem CID 12040052) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one.

Molecular Properties

Compound Name(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
PubChem CID12040052
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](CO)C2
InChIInChI=1S/C20H22O6/c1-23-16-6-5-13-14(9-15(16)22)12(10-21)7-11-8-17(24-2)19(25-3)20(26-4)18(11)13/h5-6,8-9,12,21H,7,10H2,1-4H3/t12-/m1/s1
InChIKeyFDCARDBFVNQFIZ-GFCCVEGCSA-N
XLogP2.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4979296
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
N'-hydroxy-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]octanediamide
CID 71660263
cyclohexylmethyl N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
CID 53374025
2-chloro-N-(2-chloroethyl)-N-methylethanamine;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 89284469
(7S)-7-[(3,4-difluorophenyl)methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 71462758

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one?
The IUPAC name of (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one (CID 12040052) is (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one.
What is the SMILES notation for (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one?
The canonical SMILES for (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](CO)C2.
What is the InChIKey of (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one?
The InChIKey is FDCARDBFVNQFIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22O6/c1-23-16-6-5-13-14(9-15(16)22)12(10-21)7-11-8-17(24-2)19(25-3)20(26-4)18(11)13/h5-6,8-9,12,21H,7,10H2,1-4H3/t12-/m1/s1.
What are the key properties of (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one?
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one has a molecular weight of 358.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one is sourced from PubChem (CID 12040052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).