(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one

C17H26O3 — CID 102237673

IUPAC(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
SMILESC=CC[C@@]12CCCC1C(=O)C(OC)(C1CCCCC1)O2
InChIInChI=1S/C17H26O3/c1-3-11-16-12-7-10-14(16)15(18)17(19-2,20-16)13-8-5-4-6-9-13/h3,13-14H,1,4-12H2,2H3/t14?,16-,17?/m1/s1
InChIKeyYBFGXWLCKRKHHW-ARWYELJZSA-N
MW278.39 g/mol
LogP3.62
Rot. Bonds4

About (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one

(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one (PubChem CID 102237673) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one.

Molecular Properties

Compound Name(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
PubChem CID102237673
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
SMILESC=CC[C@@]12CCCC1C(=O)C(OC)(C1CCCCC1)O2
InChIInChI=1S/C17H26O3/c1-3-11-16-12-7-10-14(16)15(18)17(19-2,20-16)13-8-5-4-6-9-13/h3,13-14H,1,4-12H2,2H3/t14?,16-,17?/m1/s1
InChIKeyYBFGXWLCKRKHHW-ARWYELJZSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The IUPAC name of (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one (CID 102237673) is (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one.
What is the SMILES notation for (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The canonical SMILES for (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one is C=CC[C@@]12CCCC1C(=O)C(OC)(C1CCCCC1)O2.
What is the InChIKey of (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The InChIKey is YBFGXWLCKRKHHW-ARWYELJZSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-11-16-12-7-10-14(16)15(18)17(19-2,20-16)13-8-5-4-6-9-13/h3,13-14H,1,4-12H2,2H3/t14?,16-,17?/m1/s1.
What are the key properties of (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
(6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one has a molecular weight of 278.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-cyclohexyl-2-methoxy-6a-prop-2-enyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one is sourced from PubChem (CID 102237673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).