(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol

C21H32O3 — CID 134267757

IUPAC(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol
SMILESCCCC1=C(C2=CCC3(C)C(CC[C@@H]3O)C2)CCC2(C1)OCCO2
InChIInChI=1S/C21H32O3/c1-3-4-16-14-21(23-11-12-24-21)10-8-18(16)15-7-9-20(2)17(13-15)5-6-19(20)22/h7,17,19,22H,3-6,8-14H2,1-2H3/t17?,19-,20?/m0/s1
InChIKeyIGDJKOVULTVHGA-SYYJFZTOSA-N
MW332.48 g/mol
LogP4.51
Rot. Bonds3

About (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol

(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol (PubChem CID 134267757) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol
PubChem CID134267757
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol
SMILESCCCC1=C(C2=CCC3(C)C(CC[C@@H]3O)C2)CCC2(C1)OCCO2
InChIInChI=1S/C21H32O3/c1-3-4-16-14-21(23-11-12-24-21)10-8-18(16)15-7-9-20(2)17(13-15)5-6-19(20)22/h7,17,19,22H,3-6,8-14H2,1-2H3/t17?,19-,20?/m0/s1
InChIKeyIGDJKOVULTVHGA-SYYJFZTOSA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol with MolForge

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Related Compounds

(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
CID 57277252
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(6'S,8'S,13'S,14'S,16'R,17'S)-16'-ethyl-6',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 15085884
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
2'-propylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-phenanthrene]
CID 21032895
(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]
CID 67832544
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(5S,8S,9R,10S,13S,14S,17S)-3-[[hydroxy(oxido)amino]methyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 163149869
(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 134267756

Frequently Asked Questions

What is the IUPAC name of (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol?
The IUPAC name of (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol (CID 134267757) is (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol.
What is the SMILES notation for (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol?
The canonical SMILES for (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol is CCCC1=C(C2=CCC3(C)C(CC[C@@H]3O)C2)CCC2(C1)OCCO2.
What is the InChIKey of (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol?
The InChIKey is IGDJKOVULTVHGA-SYYJFZTOSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-16-14-21(23-11-12-24-21)10-8-18(16)15-7-9-20(2)17(13-15)5-6-19(20)22/h7,17,19,22H,3-6,8-14H2,1-2H3/t17?,19-,20?/m0/s1.
What are the key properties of (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol?
(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol has a molecular weight of 332.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol is sourced from PubChem (CID 134267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).