(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol

C15H26O2 — CID 162992139

IUPAC(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1
InChIKeyISRFSZGYYMTFME-AYRXBEOTSA-N
MW238.37 g/mol
LogP3.30
Rot. Bonds4

About (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol

(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol (PubChem CID 162992139) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
PubChem CID162992139
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1
InChIKeyISRFSZGYYMTFME-AYRXBEOTSA-N
XLogP3.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.30
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 (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol?
The IUPAC name of (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol (CID 162992139) is (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol.
What is the SMILES notation for (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol?
The canonical SMILES for (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol is C=C[C@@](C)(O)CC[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol?
The InChIKey is ISRFSZGYYMTFME-AYRXBEOTSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol?
(3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol has a molecular weight of 238.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[(1R,2R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-1-en-3-ol is sourced from PubChem (CID 162992139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).