(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran

C14H22O — CID 134860939

IUPAC(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran
SMILESC=CC[C@]12CC(C)(C)C=C1OCC[C@@H]2C
InChIInChI=1S/C14H22O/c1-5-7-14-10-13(3,4)9-12(14)15-8-6-11(14)2/h5,9,11H,1,6-8,10H2,2-4H3/t11-,14+/m0/s1
InChIKeyBUEWOODULNSYRU-SMDDNHRTSA-N
MW206.33 g/mol
LogP3.92
Rot. Bonds2

About (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran

(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran (PubChem CID 134860939) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran
PubChem CID134860939
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran
SMILESC=CC[C@]12CC(C)(C)C=C1OCC[C@@H]2C
InChIInChI=1S/C14H22O/c1-5-7-14-10-13(3,4)9-12(14)15-8-6-11(14)2/h5,9,11H,1,6-8,10H2,2-4H3/t11-,14+/m0/s1
InChIKeyBUEWOODULNSYRU-SMDDNHRTSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran with MolForge

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Related Compounds

2H-Pyran, tetrahydro-4-methylene-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990784
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CID 101860558
(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene
CID 134837450
(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran
CID 146169343
(3aS,7aS)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran
CID 162397565
4-(1,1-Dimethylethyl)-1-ethoxycyclohexene
CID 11745269
2,2-Dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)oxane
CID 22914144
3,3,5-Trimethyl-cyclohepten-1-yl ethyl ether
CID 57044892
5-Methyl-3-(3,5,5-trimethylhexyl)-2,3-dihydrofuran
CID 66913080
3-(2,2,3-Trimethylcyclopent-3-en-1-yl)oxane
CID 69236841
1,3,3,7a-Tetramethyl-7-propan-2-yl-1,3a,4,7-tetrahydro-2-benzofuran
CID 69585893
2-(2-Cyclohex-3-en-1-ylethyl)-5,5-dimethyloxane
CID 71161181

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran?
The IUPAC name of (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran (CID 134860939) is (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran.
What is the SMILES notation for (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran?
The canonical SMILES for (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran is C=CC[C@]12CC(C)(C)C=C1OCC[C@@H]2C.
What is the InChIKey of (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran?
The InChIKey is BUEWOODULNSYRU-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H22O/c1-5-7-14-10-13(3,4)9-12(14)15-8-6-11(14)2/h5,9,11H,1,6-8,10H2,2-4H3/t11-,14+/m0/s1.
What are the key properties of (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran?
(4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran has a molecular weight of 206.33 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4,6,6-trimethyl-4a-prop-2-enyl-2,3,4,5-tetrahydrocyclopenta[b]pyran is sourced from PubChem (CID 134860939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).