(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one

C18H28O3 — CID 15427643

IUPAC(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C[C@H]3OC(C)(C)O[C@@]3(C)C[C@@H]2C1
InChIInChI=1S/C18H28O3/c1-11(2)12-7-13-9-18(6)15(20-16(3,4)21-18)10-17(13,5)14(19)8-12/h12-13,15H,1,7-10H2,2-6H3/t12-,13+,15-,17-,18+/m1/s1
InChIKeyZTCRYZZLUMCUJY-AQDKSWOWSA-N
MW292.42 g/mol
LogP3.87
Rot. Bonds1

About (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one

(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one (PubChem CID 15427643) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one.

Molecular Properties

Compound Name(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one
PubChem CID15427643
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(C)C[C@H]3OC(C)(C)O[C@@]3(C)C[C@@H]2C1
InChIInChI=1S/C18H28O3/c1-11(2)12-7-13-9-18(6)15(20-16(3,4)21-18)10-17(13,5)14(19)8-12/h12-13,15H,1,7-10H2,2-6H3/t12-,13+,15-,17-,18+/m1/s1
InChIKeyZTCRYZZLUMCUJY-AQDKSWOWSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one?
The IUPAC name of (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one (CID 15427643) is (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one.
What is the SMILES notation for (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one?
The canonical SMILES for (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one is C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@H]3OC(C)(C)O[C@@]3(C)C[C@@H]2C1.
What is the InChIKey of (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one?
The InChIKey is ZTCRYZZLUMCUJY-AQDKSWOWSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(2)12-7-13-9-18(6)15(20-16(3,4)21-18)10-17(13,5)14(19)8-12/h12-13,15H,1,7-10H2,2-6H3/t12-,13+,15-,17-,18+/m1/s1.
What are the key properties of (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one?
(3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one has a molecular weight of 292.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,6R,8aR,9aR)-2,2,3a,8a-tetramethyl-6-prop-1-en-2-yl-4a,5,6,7,9,9a-hexahydro-4H-naphtho[6,7-d][1,3]dioxol-8-one is sourced from PubChem (CID 15427643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).