(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one

C25H24O6 — CID 142144213

IUPAC(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=C1CCC1)C[C@@H](C(=O)CO)CC3
InChIInChI=1S/C25H24O6/c1-31-18-7-3-6-15-19(12-4-2-5-12)21-22(25(30)20(15)18)23(28)14-9-8-13(17(27)11-26)10-16(14)24(21)29/h3,6-7,13,26,28-29H,2,4-5,8-11H2,1H3/t13-/m0/s1
InChIKeyIETZBGNCLAFAMK-ZDUSSCGKSA-N
MW420.46 g/mol
LogP3.30
Rot. Bonds3

About (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one

(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one (PubChem CID 142144213) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one.

Molecular Properties

Compound Name(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
PubChem CID142144213
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=C1CCC1)C[C@@H](C(=O)CO)CC3
InChIInChI=1S/C25H24O6/c1-31-18-7-3-6-15-19(12-4-2-5-12)21-22(25(30)20(15)18)23(28)14-9-8-13(17(27)11-26)10-16(14)24(21)29/h3,6-7,13,26,28-29H,2,4-5,8-11H2,1H3/t13-/m0/s1
InChIKeyIETZBGNCLAFAMK-ZDUSSCGKSA-N
XLogP3.30
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 144637420
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
CID 172625505
6,11-dihydroxy-1-methoxy-8-(piperazine-1-carbonyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 171538463
N-(2-amino-3,3,3-trifluoropropyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538472
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538508

Frequently Asked Questions

What is the IUPAC name of (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one?
The IUPAC name of (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one (CID 142144213) is (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one.
What is the SMILES notation for (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one?
The canonical SMILES for (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=C1CCC1)C[C@@H](C(=O)CO)CC3.
What is the InChIKey of (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one?
The InChIKey is IETZBGNCLAFAMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H24O6/c1-31-18-7-3-6-15-19(12-4-2-5-12)21-22(25(30)20(15)18)23(28)14-9-8-13(17(27)11-26)10-16(14)24(21)29/h3,6-7,13,26,28-29H,2,4-5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one?
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one has a molecular weight of 420.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one is sourced from PubChem (CID 142144213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).