(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one

C18H26O3 — CID 67897546

IUPAC(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESCC1C2=CC[C@@]3(C)C(=O)[C@H](C)CC3C2CCC12OCCO2
InChIInChI=1S/C18H26O3/c1-11-10-15-14-5-7-18(20-8-9-21-18)12(2)13(14)4-6-17(15,3)16(11)19/h4,11-12,14-15H,5-10H2,1-3H3/t11-,12?,14?,15?,17-/m1/s1
InChIKeyPMSBGIQZHYGRBN-HTBLCRBISA-N
MW290.40 g/mol
LogP3.34
Rot. Bonds

About (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one

(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (PubChem CID 67897546) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
PubChem CID67897546
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one
SMILESCC1C2=CC[C@@]3(C)C(=O)[C@H](C)CC3C2CCC12OCCO2
InChIInChI=1S/C18H26O3/c1-11-10-15-14-5-7-18(20-8-9-21-18)12(2)13(14)4-6-17(15,3)16(11)19/h4,11-12,14-15H,5-10H2,1-3H3/t11-,12?,14?,15?,17-/m1/s1
InChIKeyPMSBGIQZHYGRBN-HTBLCRBISA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The IUPAC name of (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one (CID 67897546) is (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is CC1C2=CC[C@@]3(C)C(=O)[C@H](C)CC3C2CCC12OCCO2.
What is the InChIKey of (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
The InChIKey is PMSBGIQZHYGRBN-HTBLCRBISA-N. The full InChI is InChI=1S/C18H26O3/c1-11-10-15-14-5-7-18(20-8-9-21-18)12(2)13(14)4-6-17(15,3)16(11)19/h4,11-12,14-15H,5-10H2,1-3H3/t11-,12?,14?,15?,17-/m1/s1.
What are the key properties of (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one?
(2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one has a molecular weight of 290.40 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR)-2,3a,6-trimethylspiro[1,2,4,6,8,9,9a,9b-octahydrocyclopenta[a]naphthalene-7,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 67897546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).