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

C20H35IO4 — CID 146531556

IUPAC(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-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](CCC(OCC)OCC)CC1=C
InChIInChI=1S/C20H35IO4/c1-6-23-20(24-7-2)11-9-18-13-15(4)19(25-18)10-8-17(22)12-14(3)16(5)21/h14,17-20,22H,4-13H2,1-3H3/t14-,17-,18+,19+/m1/s1
InChIKeyRVKUHCDJWHDRSF-OAOYMFHYSA-N
MW466.40 g/mol
LogP5.00
Rot. Bonds13

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

(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 146531556) has the molecular formula C20H35IO4 and a molecular weight of 466.40 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID146531556
Molecular FormulaC20H35IO4
Molecular Weight466.40 g/mol
Exact Mass466.16
IUPAC Name(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-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](CCC(OCC)OCC)CC1=C
InChIInChI=1S/C20H35IO4/c1-6-23-20(24-7-2)11-9-18-13-15(4)19(25-18)10-8-17(22)12-14(3)16(5)21/h14,17-20,22H,4-13H2,1-3H3/t14-,17-,18+,19+/m1/s1
InChIKeyRVKUHCDJWHDRSF-OAOYMFHYSA-N
XLogP5.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 146531556) is (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-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](CCC(OCC)OCC)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is RVKUHCDJWHDRSF-OAOYMFHYSA-N. The full InChI is InChI=1S/C20H35IO4/c1-6-23-20(24-7-2)11-9-18-13-15(4)19(25-18)10-8-17(22)12-14(3)16(5)21/h14,17-20,22H,4-13H2,1-3H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 466.40 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2S,5S)-5-(3,3-diethoxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 146531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).