(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol

C15H24O — CID 50901921

IUPAC(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol
SMILESC=C(C)[C@]1(C)CC[C@]2(C)C(C)=CCC[C@]12O
InChIInChI=1S/C15H24O/c1-11(2)13(4)9-10-14(5)12(3)7-6-8-15(13,14)16/h7,16H,1,6,8-10H2,2-5H3/t13-,14+,15-/m0/s1
InChIKeyXRQGWOJLSGUMSA-ZNMIVQPWSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds1

About (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol

(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol (PubChem CID 50901921) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol.

Molecular Properties

Compound Name(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol
PubChem CID50901921
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol
SMILESC=C(C)[C@]1(C)CC[C@]2(C)C(C)=CCC[C@]12O
InChIInChI=1S/C15H24O/c1-11(2)13(4)9-10-14(5)12(3)7-6-8-15(13,14)16/h7,16H,1,6,8-10H2,2-5H3/t13-,14+,15-/m0/s1
InChIKeyXRQGWOJLSGUMSA-ZNMIVQPWSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.84
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

[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
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CID 118519518
1,1,2-trimethyl-2-prop-1-en-2-ylcyclopropane
CID 123266453
(2,6,6-trimethyl-1-propylcyclohex-2-en-1-yl)methanol
CID 57314612
(1S,2R,4R,5S)-1,2,4,8-tetramethyl-5-prop-1-en-2-ylbicyclo[3.3.1]non-7-en-2-ol
CID 89211252
2,6,6-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]cyclohex-2-en-1-ol
CID 71401687
(1R)-2-methyl-1-prop-2-enylcyclopent-2-en-1-ol
CID 101354191
2-(1,2-dimethylcyclopent-2-en-1-yl)-2,4,5-trimethyl-1,3-dioxolane
CID 575288
1,5-dimethyl-5-prop-1-en-2-ylspiro[2.2]pent-1-en-2-amine
CID 166782106
2,3,3,4-tetramethylcyclohepta-1,4-diene
CID 121218571
1-methylcyclopent-2-ene-1,2-diol
CID 70255213

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol?
The IUPAC name of (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol (CID 50901921) is (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol.
What is the SMILES notation for (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol?
The canonical SMILES for (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol is C=C(C)[C@]1(C)CC[C@]2(C)C(C)=CCC[C@]12O.
What is the InChIKey of (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol?
The InChIKey is XRQGWOJLSGUMSA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H24O/c1-11(2)13(4)9-10-14(5)12(3)7-6-8-15(13,14)16/h7,16H,1,6,8-10H2,2-5H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol?
(3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol has a molecular weight of 220.36 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3,7,7a-trimethyl-3-prop-1-en-2-yl-1,2,4,5-tetrahydroinden-3a-ol is sourced from PubChem (CID 50901921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).