(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol

C22H39IO4 — CID 153467348

IUPAC(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-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(OC(C)C)OC(C)C)CC1=C
InChIInChI=1S/C22H39IO4/c1-14(2)25-22(26-15(3)4)11-9-20-13-17(6)21(27-20)10-8-19(24)12-16(5)18(7)23/h14-16,19-22,24H,6-13H2,1-5H3/t16-,19-,20+,21+/m1/s1
InChIKeyXTBZYTBGSNDOCA-DBOLQNLKSA-N
MW494.45 g/mol
LogP5.77
Rot. Bonds13

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

(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (PubChem CID 153467348) has the molecular formula C22H39IO4 and a molecular weight of 494.45 g/mol. Its IUPAC name is (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
PubChem CID153467348
Molecular FormulaC22H39IO4
Molecular Weight494.45 g/mol
Exact Mass494.19
IUPAC Name(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-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(OC(C)C)OC(C)C)CC1=C
InChIInChI=1S/C22H39IO4/c1-14(2)25-22(26-15(3)4)11-9-20-13-17(6)21(27-20)10-8-19(24)12-16(5)18(7)23/h14-16,19-22,24H,6-13H2,1-5H3/t16-,19-,20+,21+/m1/s1
InChIKeyXTBZYTBGSNDOCA-DBOLQNLKSA-N
XLogP5.77
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 55.77
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-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The IUPAC name of (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol (CID 153467348) is (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-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-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The canonical SMILES for (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-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(OC(C)C)OC(C)C)CC1=C.
What is the InChIKey of (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
The InChIKey is XTBZYTBGSNDOCA-DBOLQNLKSA-N. The full InChI is InChI=1S/C22H39IO4/c1-14(2)25-22(26-15(3)4)11-9-20-13-17(6)21(27-20)10-8-19(24)12-16(5)18(7)23/h14-16,19-22,24H,6-13H2,1-5H3/t16-,19-,20+,21+/m1/s1.
What are the key properties of (3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol?
(3R,5R)-1-[(2S,5S)-5-[3,3-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol has a molecular weight of 494.45 g/mol, XLogP of 5.77, 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-di(propan-2-yloxy)propyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol is sourced from PubChem (CID 153467348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).