(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide

C16H24O3 — CID 158777206

IUPAC(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
SMILESC#CC1(O)CCC[C@@H]2C(C)(C)CCC[C@]21C.O=C=O
InChIInChI=1S/C15H24O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h1,12,16H,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1
InChIKeyIQPOYSDDWHAWJV-KNJWUZLYSA-N
MW264.36 g/mol
LogP2.78
Rot. Bonds

About (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide

(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide (PubChem CID 158777206) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide.

Molecular Properties

Compound Name(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
PubChem CID158777206
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
SMILESC#CC1(O)CCC[C@@H]2C(C)(C)CCC[C@]21C.O=C=O
InChIInChI=1S/C15H24O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h1,12,16H,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1
InChIKeyIQPOYSDDWHAWJV-KNJWUZLYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 87087222
(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 157304602
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
(1S,2S,6S,7S)-6-methyltricyclo[4.4.0.02,7]decane-1,2-diol
CID 11745263
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
CID 101051820
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
cis-(1R,3R)-1-ethynyl-2,2,3-trimethylcyclopentan-1-ol
CID 134856059
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The IUPAC name of (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide (CID 158777206) is (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide.
What is the SMILES notation for (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The canonical SMILES for (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide is C#CC1(O)CCC[C@@H]2C(C)(C)CCC[C@]21C.O=C=O.
What is the InChIKey of (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The InChIKey is IQPOYSDDWHAWJV-KNJWUZLYSA-N. The full InChI is InChI=1S/C15H24O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h1,12,16H,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1.
What are the key properties of (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide has a molecular weight of 264.36 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide is sourced from PubChem (CID 158777206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).