2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one

C27H46O5 — CID 74218550

IUPAC2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
SMILESCC(C)CCC(O)C(CO)C1CCC(C2CC=C3CC(O)CCC3(C)C2=O)C1(C)CCO
InChIInChI=1S/C27H46O5/c1-17(2)5-10-24(31)21(16-29)23-9-8-22(27(23,4)13-14-28)20-7-6-18-15-19(30)11-12-26(18,3)25(20)32/h6,17,19-24,28-31H,5,7-16H2,1-4H3
InChIKeyUBOJZZZMRJVCSD-UHFFFAOYSA-N
MW450.66 g/mol
LogP3.87
Rot. Bonds9

About 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one

2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one (PubChem CID 74218550) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
PubChem CID74218550
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
SMILESCC(C)CCC(O)C(CO)C1CCC(C2CC=C3CC(O)CCC3(C)C2=O)C1(C)CCO
InChIInChI=1S/C27H46O5/c1-17(2)5-10-24(31)21(16-29)23-9-8-22(27(23,4)13-14-28)20-7-6-18-15-19(30)11-12-26(18,3)25(20)32/h6,17,19-24,28-31H,5,7-16H2,1-4H3
InChIKeyUBOJZZZMRJVCSD-UHFFFAOYSA-N
XLogP3.87
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one with MolForge

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Related Compounds

(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255015
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 53381437
2-[(1R)-2-[(2S,6S,8aS)-6-hydroxy-8a-methyl-1-oxo-2,3,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]ethyl acetate
CID 23426542
(3S,10R,13S)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91885968
(8S,9S,10R,13S,14S,17R)-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139034664
(2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 70658335
(5R,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol
CID 122706556
(2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 163056248
(3R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162918126
(3S,10R,13R,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 16759975
(10R,13R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155573646
(3S,10R,13R)-17-[(5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118082139

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one (CID 74218550) is 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one is CC(C)CCC(O)C(CO)C1CCC(C2CC=C3CC(O)CCC3(C)C2=O)C1(C)CCO.
What is the InChIKey of 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is UBOJZZZMRJVCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-17(2)5-10-24(31)21(16-29)23-9-8-22(27(23,4)13-14-28)20-7-6-18-15-19(30)11-12-26(18,3)25(20)32/h6,17,19-24,28-31H,5,7-16H2,1-4H3.
What are the key properties of 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one?
2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 450.66 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 74218550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).