[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

C16H24O3 — CID 173134417

IUPAC[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC=O)C(C)=C[C@@H]12
InChIInChI=1S/C16H24O3/c1-10(2)13-6-5-12(4)16(18)8-15(19-9-17)11(3)7-14(13)16/h7,9,12-15,18H,1,5-6,8H2,2-4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyOTNYYRPZZQBYFL-LYYZXLFJSA-N
MW264.36 g/mol
LogP2.85
Rot. Bonds3

About [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate

[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (PubChem CID 173134417) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
PubChem CID173134417
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC=O)C(C)=C[C@@H]12
InChIInChI=1S/C16H24O3/c1-10(2)13-6-5-12(4)16(18)8-15(19-9-17)11(3)7-14(13)16/h7,9,12-15,18H,1,5-6,8H2,2-4H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyOTNYYRPZZQBYFL-LYYZXLFJSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate 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 [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The IUPAC name of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate (CID 173134417) is [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The canonical SMILES for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is C=C(C)[C@@H]1CC[C@@H](C)[C@]2(O)C[C@@H](OC=O)C(C)=C[C@@H]12.
What is the InChIKey of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
The InChIKey is OTNYYRPZZQBYFL-LYYZXLFJSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)13-6-5-12(4)16(18)8-15(19-9-17)11(3)7-14(13)16/h7,9,12-15,18H,1,5-6,8H2,2-4H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate?
[(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate has a molecular weight of 264.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] formate is sourced from PubChem (CID 173134417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).