(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol

C17H26O3 — CID 95359672

IUPAC(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
SMILESC=C[C@@H](O)C#CC#CC[C@@H](O)[C@@H](O)CCCCCCC
InChIInChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyRDIMTXDFGHNINN-IXDOHACOSA-N
MW278.39 g/mol
LogP2.01
Rot. Bonds9

About (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol

(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol (PubChem CID 95359672) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol.

Molecular Properties

Compound Name(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
PubChem CID95359672
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
SMILESC=C[C@@H](O)C#CC#CC[C@@H](O)[C@@H](O)CCCCCCC
InChIInChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyRDIMTXDFGHNINN-IXDOHACOSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
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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Related Compounds

(3S,9S,10R)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 162880881
(3R,9S,10S)-10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
CID 16656203
(7R,8R)-pentadeca-2,4-diyne-1,7,8-triol
CID 46185437
heptadec-16-en-4,6-diyne-3,9,10-triol
CID 75972014
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(3S,8R)-8-(butylamino)heptadec-1-en-4,6-diyn-3-ol
CID 71761408
(1R,7R,8R)-1-phenylpentadeca-2,4-diyne-1,7,8-triol
CID 46185433
(9S,10S)-9,10-dihydroxyheptadeca-4,6-diyn-3-one
CID 163076687
(3S,9E,11E)-heptadeca-1,9,11-trien-4,6-diyn-3-ol
CID 162983421
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(9Z,15S)-15-hydroxyheptadeca-9,16-dien-11,13-diyn-8-one
CID 162924335

Frequently Asked Questions

What is the IUPAC name of (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol?
The IUPAC name of (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol (CID 95359672) is (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol.
What is the SMILES notation for (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol?
The canonical SMILES for (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol is C=C[C@@H](O)C#CC#CC[C@@H](O)[C@@H](O)CCCCCCC.
What is the InChIKey of (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol?
The InChIKey is RDIMTXDFGHNINN-IXDOHACOSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol?
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol has a molecular weight of 278.39 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol is sourced from PubChem (CID 95359672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).