(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

C16H27IO3 — CID 129031595

IUPAC(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C16H27IO3/c1-11(13(3)17)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-18/h11,14-16,18-19H,2-10H2,1H3/t11-,14-,15+,16+/m1/s1
InChIKeyDKJMCYPXFCHYCK-FWYOQMDTSA-N
MW394.29 g/mol
LogP3.59
Rot. Bonds9

About (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 129031595) has the molecular formula C16H27IO3 and a molecular weight of 394.29 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID129031595
Molecular FormulaC16H27IO3
Molecular Weight394.29 g/mol
Exact Mass394.10
IUPAC Name(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
SMILESC=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C
InChIInChI=1S/C16H27IO3/c1-11(13(3)17)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-18/h11,14-16,18-19H,2-10H2,1H3/t11-,14-,15+,16+/m1/s1
InChIKeyDKJMCYPXFCHYCK-FWYOQMDTSA-N
XLogP3.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 129031595) is (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is C=C(I)[C@H](C)C[C@H](O)CC[C@@H]1O[C@@H](CCCO)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is DKJMCYPXFCHYCK-FWYOQMDTSA-N. The full InChI is InChI=1S/C16H27IO3/c1-11(13(3)17)9-14(19)6-7-16-12(2)10-15(20-16)5-4-8-18/h11,14-16,18-19H,2-10H2,1H3/t11-,14-,15+,16+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 394.29 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 129031595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).