[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol

C15H24O3 — CID 139672006

IUPAC[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol
SMILESCC1([C@H]2C=CC3[C@H](CO)CCC[C@]32C)OCCO1
InChIInChI=1S/C15H24O3/c1-14-7-3-4-11(10-16)12(14)5-6-13(14)15(2)17-8-9-18-15/h5-6,11-13,16H,3-4,7-10H2,1-2H3/t11-,12?,13-,14+/m0/s1
InChIKeyXQHZJNPSKBGKGW-FUDCBSFHSA-N
MW252.35 g/mol
LogP2.35
Rot. Bonds2

About [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol

[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol (PubChem CID 139672006) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol.

Molecular Properties

Compound Name[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol
PubChem CID139672006
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol
SMILESCC1([C@H]2C=CC3[C@H](CO)CCC[C@]32C)OCCO1
InChIInChI=1S/C15H24O3/c1-14-7-3-4-11(10-16)12(14)5-6-13(14)15(2)17-8-9-18-15/h5-6,11-13,16H,3-4,7-10H2,1-2H3/t11-,12?,13-,14+/m0/s1
InChIKeyXQHZJNPSKBGKGW-FUDCBSFHSA-N
XLogP2.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.35
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

Spiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane], 1,8,8-trimethyl-
CID 376764
[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
CID 13260714
(1'S,3'aS,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-1'-ol
CID 53243681
1-(1'-Prop-2-enylspiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)pent-4-en-1-ol
CID 74961702
7',8'-Dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.2.02,6]undeca-3,8-diene]
CID 135039244
[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol
CID 146166968
[(4'aR,8'aR)-1',1'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,8a-tetrahydro-2H-naphthalene]-4'a-yl]methanol
CID 21770958
(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57016307
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
CID 57777521
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene]-3'-ol
CID 59853538
octahydro-7a-methyl-1-[1-methyl-4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-2-butenyl]-4H-inden-4-ol
CID 76443847
2-[8-(2,3-Dimethylbutan-2-yl)-1,4-dioxaspiro[4.5]dec-7-en-3-yl]ethanol
CID 85685565

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol?
The IUPAC name of [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol (CID 139672006) is [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol.
What is the SMILES notation for [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol?
The canonical SMILES for [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol is CC1([C@H]2C=CC3[C@H](CO)CCC[C@]32C)OCCO1.
What is the InChIKey of [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol?
The InChIKey is XQHZJNPSKBGKGW-FUDCBSFHSA-N. The full InChI is InChI=1S/C15H24O3/c1-14-7-3-4-11(10-16)12(14)5-6-13(14)15(2)17-8-9-18-15/h5-6,11-13,16H,3-4,7-10H2,1-2H3/t11-,12?,13-,14+/m0/s1.
What are the key properties of [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol?
[(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol has a molecular weight of 252.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroinden-4-yl]methanol is sourced from PubChem (CID 139672006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).