(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran

C16H24O — CID 14590053

IUPAC(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran
SMILESC=C1C=C[C@]2(C)CC[C@@H](C(C)C)[C@]2(/C=C\C)O1
InChIInChI=1S/C16H24O/c1-6-9-16-14(12(2)3)8-11-15(16,5)10-7-13(4)17-16/h6-7,9-10,12,14H,4,8,11H2,1-3,5H3/b9-6-/t14-,15+,16-/m0/s1
InChIKeyKRTRQXIWZRANDC-ZMFSOPNWSA-N
MW232.37 g/mol
LogP4.47
Rot. Bonds2

About (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran

(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran (PubChem CID 14590053) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran.

Molecular Properties

Compound Name(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran
PubChem CID14590053
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran
SMILESC=C1C=C[C@]2(C)CC[C@@H](C(C)C)[C@]2(/C=C\C)O1
InChIInChI=1S/C16H24O/c1-6-9-16-14(12(2)3)8-11-15(16,5)10-7-13(4)17-16/h6-7,9-10,12,14H,4,8,11H2,1-3,5H3/b9-6-/t14-,15+,16-/m0/s1
InChIKeyKRTRQXIWZRANDC-ZMFSOPNWSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran?
The IUPAC name of (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran (CID 14590053) is (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran.
What is the SMILES notation for (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran?
The canonical SMILES for (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran is C=C1C=C[C@]2(C)CC[C@@H](C(C)C)[C@]2(/C=C\C)O1.
What is the InChIKey of (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran?
The InChIKey is KRTRQXIWZRANDC-ZMFSOPNWSA-N. The full InChI is InChI=1S/C16H24O/c1-6-9-16-14(12(2)3)8-11-15(16,5)10-7-13(4)17-16/h6-7,9-10,12,14H,4,8,11H2,1-3,5H3/b9-6-/t14-,15+,16-/m0/s1.
What are the key properties of (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran?
(4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran has a molecular weight of 232.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-4a-methyl-2-methylidene-7-propan-2-yl-7a-[(Z)-prop-1-enyl]-6,7-dihydro-5H-cyclopenta[b]pyran is sourced from PubChem (CID 14590053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).