(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol

C20H30O3 — CID 10471151

IUPAC(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1C=CCCC3(OCCO3)C1=C[C@H]2O
InChIInChI=1S/C20H30O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,17-18,21H,5,7-11H2,1-3H3/t14-,15+,17-,18+,19-/m1/s1
InChIKeyMVZYQDOEKRIGNG-XWCCPHMRSA-N
MW318.46 g/mol
LogP3.69
Rot. Bonds1

About (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol

(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol (PubChem CID 10471151) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol.

Molecular Properties

Compound Name(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
PubChem CID10471151
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
SMILESCC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1C=CCCC3(OCCO3)C1=C[C@H]2O
InChIInChI=1S/C20H30O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,17-18,21H,5,7-11H2,1-3H3/t14-,15+,17-,18+,19-/m1/s1
InChIKeyMVZYQDOEKRIGNG-XWCCPHMRSA-N
XLogP3.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The IUPAC name of (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol (CID 10471151) is (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol.
What is the SMILES notation for (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The canonical SMILES for (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol is CC(C)[C@H]1CC[C@@]2(C)[C@@H]1[C@H]1C=CCCC3(OCCO3)C1=C[C@H]2O.
What is the InChIKey of (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The InChIKey is MVZYQDOEKRIGNG-XWCCPHMRSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)14-7-9-19(3)17(21)12-16-15(18(14)19)6-4-5-8-20(16)22-10-11-23-20/h4,6,12-15,17-18,21H,5,7-11H2,1-3H3/t14-,15+,17-,18+,19-/m1/s1.
What are the key properties of (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
(1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol has a molecular weight of 318.46 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,10aR,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,10a,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol is sourced from PubChem (CID 10471151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).