(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene

C19H28O — CID 138980039

IUPAC(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene
SMILESC#C[C@@]1(C)C(OC)=C[C@]2(C)[C@@H](C(C)C)CC[C@]12CC=C
InChIInChI=1S/C19H28O/c1-8-11-19-12-10-15(14(3)4)18(19,6)13-16(20-7)17(19,5)9-2/h2,8,13-15H,1,10-12H2,3-7H3/t15-,17+,18-,19-/m1/s1
InChIKeyNCIDDXSDSSPCDX-QXCFHYIPSA-N
MW272.43 g/mol
LogP4.80
Rot. Bonds4

About (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene

(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene (PubChem CID 138980039) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene.

Molecular Properties

Compound Name(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene
PubChem CID138980039
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene
SMILESC#C[C@@]1(C)C(OC)=C[C@]2(C)[C@@H](C(C)C)CC[C@]12CC=C
InChIInChI=1S/C19H28O/c1-8-11-19-12-10-15(14(3)4)18(19,6)13-16(20-7)17(19,5)9-2/h2,8,13-15H,1,10-12H2,3-7H3/t15-,17+,18-,19-/m1/s1
InChIKeyNCIDDXSDSSPCDX-QXCFHYIPSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene?
The IUPAC name of (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene (CID 138980039) is (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene.
What is the SMILES notation for (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene?
The canonical SMILES for (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene is C#C[C@@]1(C)C(OC)=C[C@]2(C)[C@@H](C(C)C)CC[C@]12CC=C.
What is the InChIKey of (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene?
The InChIKey is NCIDDXSDSSPCDX-QXCFHYIPSA-N. The full InChI is InChI=1S/C19H28O/c1-8-11-19-12-10-15(14(3)4)18(19,6)13-16(20-7)17(19,5)9-2/h2,8,13-15H,1,10-12H2,3-7H3/t15-,17+,18-,19-/m1/s1.
What are the key properties of (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene?
(1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene has a molecular weight of 272.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,6aS)-4-ethynyl-5-methoxy-4,6a-dimethyl-1-propan-2-yl-3a-prop-2-enyl-2,3-dihydro-1H-pentalene is sourced from PubChem (CID 138980039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).