[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol

C14H22O3 — CID 13260714

IUPAC[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
SMILESCC1=CC[C@]2(CO)[C@@H](CCCC23OCCO3)C1
InChIInChI=1S/C14H22O3/c1-11-4-6-13(10-15)12(9-11)3-2-5-14(13)16-7-8-17-14/h4,12,15H,2-3,5-10H2,1H3/t12-,13-/m0/s1
InChIKeyCXCKPVXOCCJWSD-STQMWFEESA-N
MW238.33 g/mol
LogP2.25
Rot. Bonds1

About [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol

[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol (PubChem CID 13260714) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol.

Molecular Properties

Compound Name[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
PubChem CID13260714
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
SMILESCC1=CC[C@]2(CO)[C@@H](CCCC23OCCO3)C1
InChIInChI=1S/C14H22O3/c1-11-4-6-13(10-15)12(9-11)3-2-5-14(13)16-7-8-17-14/h4,12,15H,2-3,5-10H2,1H3/t12-,13-/m0/s1
InChIKeyCXCKPVXOCCJWSD-STQMWFEESA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.25
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

(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 44626665
(1S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 21775095
1,9,9a-Trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 73836603
(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 101316748
[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 163080222
(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
CID 76764548
(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
CID 134993944
(1S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 53248002
(4aR,8aS)-4a,6,7-trimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 11075427
cis-(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-methylidenecyclohexan-1-ol
CID 11196116
2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol
CID 11426001
(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 13260718

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol?
The IUPAC name of [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol (CID 13260714) is [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol.
What is the SMILES notation for [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol?
The canonical SMILES for [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol is CC1=CC[C@]2(CO)[C@@H](CCCC23OCCO3)C1.
What is the InChIKey of [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol?
The InChIKey is CXCKPVXOCCJWSD-STQMWFEESA-N. The full InChI is InChI=1S/C14H22O3/c1-11-4-6-13(10-15)12(9-11)3-2-5-14(13)16-7-8-17-14/h4,12,15H,2-3,5-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol?
[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol has a molecular weight of 238.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol is sourced from PubChem (CID 13260714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).