[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol

C21H38O3 — CID 10936688

IUPAC[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CO)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C21H38O3/c1-15(2)6-5-7-16(3)17-8-9-18-19(14-22)21(23-12-13-24-21)11-10-20(17,18)4/h15-19,22H,5-14H2,1-4H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyZZBMDOMFQGVCQO-OMZCGLGVSA-N
MW338.53 g/mol
LogP4.63
Rot. Bonds6

About [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol

[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol (PubChem CID 10936688) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol.

Molecular Properties

Compound Name[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
PubChem CID10936688
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CO)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C21H38O3/c1-15(2)6-5-7-16(3)17-8-9-18-19(14-22)21(23-12-13-24-21)11-10-20(17,18)4/h15-19,22H,5-14H2,1-4H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyZZBMDOMFQGVCQO-OMZCGLGVSA-N
XLogP4.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol with MolForge

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Related Compounds

(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dioxolane]-3-ol
CID 99566048
1-[(2R,5S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-yl]ethanone
CID 124914354
(2R,5S,8R,9S,10S,13R,14S,17R)-2-iodo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 101281514
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(2'R,5'S,10'S,13'R,14'S,17'R)-2',10',13'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-2'-ol
CID 162404952
(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566088
[10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-4-yl] acetate
CID 4190743
(3R,3aR,9aR,10S)-10-(hydroxymethyl)-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol
CID 143412613
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158187297
(8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 57321647
(1S,3R,6S,8R,11S,12S,15S,16R)-7,7,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10525890
10',13'-dimethyl-17'-(6-methylheptan-2-yl)-2'-propan-2-ylidenespiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 71438275

Frequently Asked Questions

What is the IUPAC name of [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol?
The IUPAC name of [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol (CID 10936688) is [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol.
What is the SMILES notation for [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol?
The canonical SMILES for [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H](CO)C3(CC[C@]21C)OCCO3.
What is the InChIKey of [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol?
The InChIKey is ZZBMDOMFQGVCQO-OMZCGLGVSA-N. The full InChI is InChI=1S/C21H38O3/c1-15(2)6-5-7-16(3)17-8-9-18-19(14-22)21(23-12-13-24-21)11-10-20(17,18)4/h15-19,22H,5-14H2,1-4H3/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol?
[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol has a molecular weight of 338.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol is sourced from PubChem (CID 10936688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).