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

C16H26O3 — CID 157304602

IUPAC(4aR,8aR)-1-ethenyl-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/C15H26O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h5,12,16H,1,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1
InChIKeyBCHQNMGWBSAJIB-KNJWUZLYSA-N
MW266.38 g/mol
LogP3.34
Rot. Bonds1

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

(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide (PubChem CID 157304602) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide.

Molecular Properties

Compound Name(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
PubChem CID157304602
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(4aR,8aR)-1-ethenyl-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/C15H26O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h5,12,16H,1,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1
InChIKeyBCHQNMGWBSAJIB-KNJWUZLYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 158777206
(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 123896937
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
3-ethenyl-10b-hydroxy-3,7,7,10a-tetramethyl-2,3a,5,6,6a,8,9,10-octahydro-1H-benzo[e]azulen-4-one
CID 162979749
1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
CID 25199156
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
acetic acid;(1S,4R,9R,10S,12R,13R,14R)-10,12,13,14-tetrahydroxy-5,5,9-trimethyl-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carbaldehyde
CID 146037500
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The IUPAC name of (4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide (CID 157304602) is (4aR,8aR)-1-ethenyl-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-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The canonical SMILES for (4aR,8aR)-1-ethenyl-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-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
The InChIKey is BCHQNMGWBSAJIB-KNJWUZLYSA-N. The full InChI is InChI=1S/C15H26O.CO2/c1-5-15(16)11-6-8-12-13(2,3)9-7-10-14(12,15)4;2-1-3/h5,12,16H,1,6-11H2,2-4H3;/t12-,14-,15?;/m1./s1.
What are the key properties of (4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide?
(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide has a molecular weight of 266.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide is sourced from PubChem (CID 157304602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).