(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C20H34O3 — CID 11347851

IUPAC(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-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]1CCC1(C)OCCO1
InChIInChI=1S/C20H34O3/c1-14-6-7-16-18(2,3)17(21)9-10-19(16,4)15(14)8-11-20(5)22-12-13-23-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17-,19+/m0/s1
InChIKeyOXYJTASOPIRJPO-LSTDLKDCSA-N
MW322.49 g/mol
LogP4.30
Rot. Bonds3

About (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 11347851) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID11347851
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-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]1CCC1(C)OCCO1
InChIInChI=1S/C20H34O3/c1-14-6-7-16-18(2,3)17(21)9-10-19(16,4)15(14)8-11-20(5)22-12-13-23-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17-,19+/m0/s1
InChIKeyOXYJTASOPIRJPO-LSTDLKDCSA-N
XLogP4.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.30
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)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 11347851) is (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-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]1CCC1(C)OCCO1.
What is the InChIKey of (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is OXYJTASOPIRJPO-LSTDLKDCSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-6-7-16-18(2,3)17(21)9-10-19(16,4)15(14)8-11-20(5)22-12-13-23-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17-,19+/m0/s1.
What are the key properties of (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 322.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).