(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one

C14H22O3 — CID 10105624

IUPAC(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one
SMILESCC1(C)[C@H]2C(=O)C[C@]1(C)CCCC21OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)11-10(15)9-13(12,3)5-4-6-14(11)16-7-8-17-14/h11H,4-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyCIMZWYZYOXEUAN-YPMHNXCESA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

About (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one

(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one (PubChem CID 10105624) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one.

Molecular Properties

Compound Name(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one
PubChem CID10105624
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one
SMILESCC1(C)[C@H]2C(=O)C[C@]1(C)CCCC21OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)11-10(15)9-13(12,3)5-4-6-14(11)16-7-8-17-14/h11H,4-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyCIMZWYZYOXEUAN-YPMHNXCESA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one?
The IUPAC name of (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one (CID 10105624) is (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one.
What is the SMILES notation for (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one?
The canonical SMILES for (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one is CC1(C)[C@H]2C(=O)C[C@]1(C)CCCC21OCCO1.
What is the InChIKey of (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one?
The InChIKey is CIMZWYZYOXEUAN-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)11-10(15)9-13(12,3)5-4-6-14(11)16-7-8-17-14/h11H,4-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one?
(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one is sourced from PubChem (CID 10105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).