(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol

C18H32O2 — CID 58077700

IUPAC(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
SMILESC=C(C)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCC)CC1=C
InChIInChI=1S/C18H32O2/c1-6-7-8-17-12-15(5)18(20-17)10-9-16(19)11-14(4)13(2)3/h14,16-19H,2,5-12H2,1,3-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyTUKZQKRAULWHNH-BGTYHANMSA-N
MW280.45 g/mol
LogP4.63
Rot. Bonds9

About (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol

(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol (PubChem CID 58077700) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
PubChem CID58077700
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
SMILESC=C(C)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCC)CC1=C
InChIInChI=1S/C18H32O2/c1-6-7-8-17-12-15(5)18(20-17)10-9-16(19)11-14(4)13(2)3/h14,16-19H,2,5-12H2,1,3-4H3/t14-,16-,17+,18+/m1/s1
InChIKeyTUKZQKRAULWHNH-BGTYHANMSA-N
XLogP4.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol (CID 58077700) is (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol is C=C(C)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCC)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
The InChIKey is TUKZQKRAULWHNH-BGTYHANMSA-N. The full InChI is InChI=1S/C18H32O2/c1-6-7-8-17-12-15(5)18(20-17)10-9-16(19)11-14(4)13(2)3/h14,16-19H,2,5-12H2,1,3-4H3/t14-,16-,17+,18+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol has a molecular weight of 280.45 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol is sourced from PubChem (CID 58077700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).