(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C18H30O3 — CID 127054594

IUPAC(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC1OCCO1
InChIInChI=1S/C18H30O3/c1-12-5-6-14-17(2,3)15(19)7-8-18(14,4)13(12)11-16-20-9-10-21-16/h13-16,19H,1,5-11H2,2-4H3/t13-,14-,15-,18+/m0/s1
InChIKeySAVIBIHOGJHSRJ-YRBFXIGRSA-N
MW294.44 g/mol
LogP3.52
Rot. Bonds2

About (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 127054594) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID127054594
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC1OCCO1
InChIInChI=1S/C18H30O3/c1-12-5-6-14-17(2,3)15(19)7-8-18(14,4)13(12)11-16-20-9-10-21-16/h13-16,19H,1,5-11H2,2-4H3/t13-,14-,15-,18+/m0/s1
InChIKeySAVIBIHOGJHSRJ-YRBFXIGRSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol 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 (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 127054594) is (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC1OCCO1.
What is the InChIKey of (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is SAVIBIHOGJHSRJ-YRBFXIGRSA-N. The full InChI is InChI=1S/C18H30O3/c1-12-5-6-14-17(2,3)15(19)7-8-18(14,4)13(12)11-16-20-9-10-21-16/h13-16,19H,1,5-11H2,2-4H3/t13-,14-,15-,18+/m0/s1.
What are the key properties of (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 294.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,8aR)-5-(1,3-dioxolan-2-ylmethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 127054594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).