(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol

C19H28O3 — CID 11012167

IUPAC(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol
SMILESC=C1CCC(C)=CC[C@@H]1C[C@@H](O)C#CCCCC1OCCO1
InChIInChI=1S/C19H28O3/c1-15-8-10-16(2)17(11-9-15)14-18(20)6-4-3-5-7-19-21-12-13-22-19/h9,17-20H,2-3,5,7-8,10-14H2,1H3/t17-,18+/m1/s1
InChIKeyNNFBZUHQSHACRF-MSOLQXFVSA-N
MW304.43 g/mol
LogP3.59
Rot. Bonds5

About (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol

(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol (PubChem CID 11012167) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol
PubChem CID11012167
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol
SMILESC=C1CCC(C)=CC[C@@H]1C[C@@H](O)C#CCCCC1OCCO1
InChIInChI=1S/C19H28O3/c1-15-8-10-16(2)17(11-9-15)14-18(20)6-4-3-5-7-19-21-12-13-22-19/h9,17-20H,2-3,5,7-8,10-14H2,1H3/t17-,18+/m1/s1
InChIKeyNNFBZUHQSHACRF-MSOLQXFVSA-N
XLogP3.59
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol?
The IUPAC name of (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol (CID 11012167) is (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol.
What is the SMILES notation for (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol?
The canonical SMILES for (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol is C=C1CCC(C)=CC[C@@H]1C[C@@H](O)C#CCCCC1OCCO1.
What is the InChIKey of (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol?
The InChIKey is NNFBZUHQSHACRF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28O3/c1-15-8-10-16(2)17(11-9-15)14-18(20)6-4-3-5-7-19-21-12-13-22-19/h9,17-20H,2-3,5,7-8,10-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol?
(2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol has a molecular weight of 304.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(1,3-dioxolan-2-yl)-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-yn-2-ol is sourced from PubChem (CID 11012167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).