[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate

C15H24O2 — CID 11871982

IUPAC[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate
SMILESCC1=CCC[C@]2(C)[C@H](OC=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C15H24O2/c1-11-7-9-14(3)12(2)6-5-8-15(14,4)13(11)17-10-16/h6,10-11,13H,5,7-9H2,1-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyDAWDTDPJINNEJM-ZGKBOVNRSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds2

About [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate

[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate (PubChem CID 11871982) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate.

Molecular Properties

Compound Name[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate
PubChem CID11871982
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate
SMILESCC1=CCC[C@]2(C)[C@H](OC=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C15H24O2/c1-11-7-9-14(3)12(2)6-5-8-15(14,4)13(11)17-10-16/h6,10-11,13H,5,7-9H2,1-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyDAWDTDPJINNEJM-ZGKBOVNRSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate with MolForge

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Related Compounds

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[3-(cyclopropylidenemethyl)-2,2-dimethylcyclopropyl] formate
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1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
CID 130035554
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate?
The IUPAC name of [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate (CID 11871982) is [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate.
What is the SMILES notation for [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate?
The canonical SMILES for [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate is CC1=CCC[C@]2(C)[C@H](OC=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate?
The InChIKey is DAWDTDPJINNEJM-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-7-9-14(3)12(2)6-5-8-15(14,4)13(11)17-10-16/h6,10-11,13H,5,7-9H2,1-4H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate?
[(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate has a molecular weight of 236.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,8aS)-2,4a,5,8a-tetramethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] formate is sourced from PubChem (CID 11871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).