(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol

C15H22O4 — CID 163185772

IUPAC(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol
SMILESC#CC=CC[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C15H22O4/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-17H,4,7-9H2,2H3/t10-,11+,12+,13-,14-,15-/m1/s1
InChIKeyUVRUJKKJLZZAJL-YXJLRHLOSA-N
MW266.34 g/mol
LogP1.01
Rot. Bonds3

About (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol

(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol (PubChem CID 163185772) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol.

Molecular Properties

Compound Name(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol
PubChem CID163185772
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol
SMILESC#CC=CC[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](O)C[C@@H]2O
InChIInChI=1S/C15H22O4/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-17H,4,7-9H2,2H3/t10-,11+,12+,13-,14-,15-/m1/s1
InChIKeyUVRUJKKJLZZAJL-YXJLRHLOSA-N
XLogP1.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
CID 140650956
(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
CID 25077160
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 163076735
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol
CID 162800848
(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 162890455
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(E,1R)-1-[(2R)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]hex-3-en-5-yn-1-ol
CID 23424696
(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine
CID 101219686
(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene
CID 162915988

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol?
The IUPAC name of (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol (CID 163185772) is (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol.
What is the SMILES notation for (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol?
The canonical SMILES for (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol is C#CC=CC[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](O)C[C@@H]2O.
What is the InChIKey of (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol?
The InChIKey is UVRUJKKJLZZAJL-YXJLRHLOSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-17H,4,7-9H2,2H3/t10-,11+,12+,13-,14-,15-/m1/s1.
What are the key properties of (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol?
(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol has a molecular weight of 266.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol is sourced from PubChem (CID 163185772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).