(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one

C30H52O5 — CID 162819304

IUPAC(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one
SMILESCC(=CCCC/C(C)=C/C(=O)C[C@@]1(C)CC[C@@H](C(C)(C)O)O1)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C30H52O5/c1-22(14-11-15-23(2)16-17-26(32)28(4,5)33)12-9-10-13-24(3)20-25(31)21-30(8)19-18-27(35-30)29(6,7)34/h12,15,20,26-27,32-34H,9-11,13-14,16-19,21H2,1-8H3/b22-12?,23-15+,24-20+/t26?,27-,30+/m0/s1
InChIKeyACQJQRDRWQGINF-VWKKOVPFSA-N
MW492.74 g/mol
LogP6.36
Rot. Bonds15

About (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one

(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one (PubChem CID 162819304) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one.

Molecular Properties

Compound Name(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one
PubChem CID162819304
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one
SMILESCC(=CCCC/C(C)=C/C(=O)C[C@@]1(C)CC[C@@H](C(C)(C)O)O1)CC/C=C(\C)CCC(O)C(C)(C)O
InChIInChI=1S/C30H52O5/c1-22(14-11-15-23(2)16-17-26(32)28(4,5)33)12-9-10-13-24(3)20-25(31)21-30(8)19-18-27(35-30)29(6,7)34/h12,15,20,26-27,32-34H,9-11,13-14,16-19,21H2,1-8H3/b22-12?,23-15+,24-20+/t26?,27-,30+/m0/s1
InChIKeyACQJQRDRWQGINF-VWKKOVPFSA-N
XLogP6.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 56.36
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one?
The IUPAC name of (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one (CID 162819304) is (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one.
What is the SMILES notation for (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one?
The canonical SMILES for (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one is CC(=CCCC/C(C)=C/C(=O)C[C@@]1(C)CC[C@@H](C(C)(C)O)O1)CC/C=C(\C)CCC(O)C(C)(C)O.
What is the InChIKey of (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one?
The InChIKey is ACQJQRDRWQGINF-VWKKOVPFSA-N. The full InChI is InChI=1S/C30H52O5/c1-22(14-11-15-23(2)16-17-26(32)28(4,5)33)12-9-10-13-24(3)20-25(31)21-30(8)19-18-27(35-30)29(6,7)34/h12,15,20,26-27,32-34H,9-11,13-14,16-19,21H2,1-8H3/b22-12?,23-15+,24-20+/t26?,27-,30+/m0/s1.
What are the key properties of (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one?
(3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one has a molecular weight of 492.74 g/mol, XLogP of 6.36, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,12E)-16,17-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-3,8,12-trien-2-one is sourced from PubChem (CID 162819304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).