2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane

C25H42O3 — CID 118179644

IUPAC2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCC1=C(CCC2(C)OCCO2)C2CC[C@]3(C)C(CC[C@H]3OC(C)(C)C)C2CC1
InChIInChI=1S/C25H42O3/c1-17-7-8-20-19(18(17)12-14-25(6)26-15-16-27-25)11-13-24(5)21(20)9-10-22(24)28-23(2,3)4/h19-22H,7-16H2,1-6H3/t19?,20?,21?,22-,24-/m1/s1
InChIKeyUEXRPQZLPBCHMS-CMTVVOJYSA-N
MW390.61 g/mol
LogP6.27
Rot. Bonds4

About 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane

2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane (PubChem CID 118179644) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane
PubChem CID118179644
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane
SMILESCC1=C(CCC2(C)OCCO2)C2CC[C@]3(C)C(CC[C@H]3OC(C)(C)C)C2CC1
InChIInChI=1S/C25H42O3/c1-17-7-8-20-19(18(17)12-14-25(6)26-15-16-27-25)11-13-24(5)21(20)9-10-22(24)28-23(2,3)4/h19-22H,7-16H2,1-6H3/t19?,20?,21?,22-,24-/m1/s1
InChIKeyUEXRPQZLPBCHMS-CMTVVOJYSA-N
XLogP6.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
CID 101175565
[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 58379451
(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 10050420
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 12944118
methyl (2Z)-2-[(3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetate
CID 10830578
(8R,9S,13S,14S,17S)-13-methyl-3,17-bis[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 15542408
(3R,3aR,5aS,10aR,11aS,11bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-8-one
CID 90411152
methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
CID 90410770
(6R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2-methylpropan-2-yl)oxy]-6-trimethylsilyloxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 102023854
1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 10030264

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane (CID 118179644) is 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane is CC1=C(CCC2(C)OCCO2)C2CC[C@]3(C)C(CC[C@H]3OC(C)(C)C)C2CC1.
What is the InChIKey of 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane?
The InChIKey is UEXRPQZLPBCHMS-CMTVVOJYSA-N. The full InChI is InChI=1S/C25H42O3/c1-17-7-8-20-19(18(17)12-14-25(6)26-15-16-27-25)11-13-24(5)21(20)9-10-22(24)28-23(2,3)4/h19-22H,7-16H2,1-6H3/t19?,20?,21?,22-,24-/m1/s1.
What are the key properties of 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane?
2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane has a molecular weight of 390.61 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,3aR)-3a,7-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]ethyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 118179644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).