(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol

C11H18O3 — CID 130848088

IUPAC(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol
SMILESC[C@]12[C@H](CC[C@H]1O)CCC21OCCO1
InChIInChI=1S/C11H18O3/c1-10-8(2-3-9(10)12)4-5-11(10)13-6-7-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyIZXMEIVSSVTCRH-BBBLOLIVSA-N
MW198.26 g/mol
LogP1.30
Rot. Bonds

About (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol

(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol (PubChem CID 130848088) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol.

Molecular Properties

Compound Name(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol
PubChem CID130848088
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol
SMILESC[C@]12[C@H](CC[C@H]1O)CCC21OCCO1
InChIInChI=1S/C11H18O3/c1-10-8(2-3-9(10)12)4-5-11(10)13-6-7-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyIZXMEIVSSVTCRH-BBBLOLIVSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol?
The IUPAC name of (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol (CID 130848088) is (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol.
What is the SMILES notation for (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol?
The canonical SMILES for (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol is C[C@]12[C@H](CC[C@H]1O)CCC21OCCO1.
What is the InChIKey of (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol?
The InChIKey is IZXMEIVSSVTCRH-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H18O3/c1-10-8(2-3-9(10)12)4-5-11(10)13-6-7-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol?
(1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol has a molecular weight of 198.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,5-hexahydropentalene-6,2'-1,3-dioxolane]-1-ol is sourced from PubChem (CID 130848088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).