(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol

C15H24O — CID 11085340

IUPAC(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(C)(C)C[C@]132
InChIInChI=1S/C15H24O/c1-10-5-6-12(16)14(4)8-7-11-13(2,3)9-15(10,11)14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyJCEULFIYRMUEGQ-NEBZKDRISA-N
MW220.36 g/mol
LogP3.53
Rot. Bonds

About (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol

(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol (PubChem CID 11085340) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol.

Molecular Properties

Compound Name(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol
PubChem CID11085340
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(C)(C)C[C@]132
InChIInChI=1S/C15H24O/c1-10-5-6-12(16)14(4)8-7-11-13(2,3)9-15(10,11)14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyJCEULFIYRMUEGQ-NEBZKDRISA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 163009014
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CID 15973276
2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undecan-2-ol
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CID 7002179
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6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
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(1R,2S,5R)-1,4,4-trimethylbicyclo[3.2.0]heptan-2-ol
CID 130857685
2,2-dimethyl-5-sulfanylcyclohexan-1-ol
CID 144679012
2,2-dimethylcyclohexan-1-ol
CID 557637
(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol
CID 10025514

Frequently Asked Questions

What is the IUPAC name of (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol?
The IUPAC name of (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol (CID 11085340) is (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol.
What is the SMILES notation for (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol?
The canonical SMILES for (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol is C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(C)(C)C[C@]132.
What is the InChIKey of (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol?
The InChIKey is JCEULFIYRMUEGQ-NEBZKDRISA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-6-12(16)14(4)8-7-11-13(2,3)9-15(10,11)14/h11-12,16H,1,5-9H2,2-4H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol?
(2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol has a molecular weight of 220.36 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,4aR,5R,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-5-ol is sourced from PubChem (CID 11085340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).