(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol

C22H38O5 — CID 10643636

IUPAC(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol
SMILESC=CCCC[C@H](O)C[C@@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@@H](C/C=C\CCO)O2
InChIInChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19(25)12-14-22-13-11-17(2)21(27-22)20(26-22)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyYOCZDEFHAIBEAQ-YUFFJPHQSA-N
MW382.54 g/mol
LogP3.47
Rot. Bonds13

About (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol

(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol (PubChem CID 10643636) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol
PubChem CID10643636
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol
SMILESC=CCCC[C@H](O)C[C@@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@@H](C/C=C\CCO)O2
InChIInChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19(25)12-14-22-13-11-17(2)21(27-22)20(26-22)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyYOCZDEFHAIBEAQ-YUFFJPHQSA-N
XLogP3.47
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol?
The IUPAC name of (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol (CID 10643636) is (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol.
What is the SMILES notation for (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol?
The canonical SMILES for (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol is C=CCCC[C@H](O)C[C@@H](O)CC[C@@]12CC[C@@H](C)[C@@H](O1)[C@@H](C/C=C\CCO)O2.
What is the InChIKey of (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol?
The InChIKey is YOCZDEFHAIBEAQ-YUFFJPHQSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-6-9-18(24)16-19(25)12-14-22-13-11-17(2)21(27-22)20(26-22)10-7-5-8-15-23/h3,5,7,17-21,23-25H,1,4,6,8-16H2,2H3/b7-5-/t17-,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol?
(3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol has a molecular weight of 382.54 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(1R,2R,5R,7R)-7-[(Z)-5-hydroxypent-2-enyl]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-5-yl]dec-9-ene-3,5-diol is sourced from PubChem (CID 10643636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).