[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol

C20H34O3 — CID 11834254

IUPAC[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=CC3(CC[C@@]21CO)OCCO3
InChIInChI=1S/C20H34O3/c1-15(2)5-4-6-16(3)18-8-7-17-13-20(22-11-12-23-20)10-9-19(17,18)14-21/h13,15-16,18,21H,4-12,14H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyFFWLBVSSENSFPL-BHIYHBOVSA-N
MW322.49 g/mol
LogP4.30
Rot. Bonds6

About [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol

[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol (PubChem CID 11834254) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol.

Molecular Properties

Compound Name[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol
PubChem CID11834254
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=CC3(CC[C@@]21CO)OCCO3
InChIInChI=1S/C20H34O3/c1-15(2)5-4-6-16(3)18-8-7-17-13-20(22-11-12-23-20)10-9-19(17,18)14-21/h13,15-16,18,21H,4-12,14H2,1-3H3/t16-,18-,19-/m1/s1
InChIKeyFFWLBVSSENSFPL-BHIYHBOVSA-N
XLogP4.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46840178
[(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
(3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(trifluoromethyl)-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57260079
(3S,7R,9S,10S,13R,17R)-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 22832698
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 99565038
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrogen peroxide
CID 21120254
(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 11625855
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154792809
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536

Frequently Asked Questions

What is the IUPAC name of [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol?
The IUPAC name of [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol (CID 11834254) is [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol.
What is the SMILES notation for [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol?
The canonical SMILES for [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol is CC(C)CCC[C@@H](C)[C@H]1CCC2=CC3(CC[C@@]21CO)OCCO3.
What is the InChIKey of [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol?
The InChIKey is FFWLBVSSENSFPL-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(2)5-4-6-16(3)18-8-7-17-13-20(22-11-12-23-20)10-9-19(17,18)14-21/h13,15-16,18,21H,4-12,14H2,1-3H3/t16-,18-,19-/m1/s1.
What are the key properties of [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol?
[(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol has a molecular weight of 322.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'R,3'aS)-3'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,3,4,5-tetrahydro-1H-indene]-3'a-yl]methanol is sourced from PubChem (CID 11834254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).