(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one

C22H36O4 — CID 135010682

IUPAC(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one
SMILESC=CC[C@@H](C)[C@@H](O)C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C=C)O1
InChIInChI=1S/C22H36O4/c1-8-10-16(4)18(23)19(24)20(25)22(7)14-12-17(26-22)21(5,6)13-11-15(3)9-2/h8-9,11,13,15-18,20,23,25H,1-2,10,12,14H2,3-7H3/b13-11+/t15-,16-,17+,18-,20-,22-/m1/s1
InChIKeyCGYUPWKMUYRBRR-GODBGXDFSA-N
MW364.53 g/mol
LogP3.83
Rot. Bonds10

About (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one

(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one (PubChem CID 135010682) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one.

Molecular Properties

Compound Name(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one
PubChem CID135010682
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one
SMILESC=CC[C@@H](C)[C@@H](O)C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C=C)O1
InChIInChI=1S/C22H36O4/c1-8-10-16(4)18(23)19(24)20(25)22(7)14-12-17(26-22)21(5,6)13-11-15(3)9-2/h8-9,11,13,15-18,20,23,25H,1-2,10,12,14H2,3-7H3/b13-11+/t15-,16-,17+,18-,20-,22-/m1/s1
InChIKeyCGYUPWKMUYRBRR-GODBGXDFSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Butyrolactol A
CID 6438414
(3E,8E,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 122182477
Myriaporone 4
CID 44575661
[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E)-3-methylpent-2-enoate
CID 122179265
[(1R,2S,4R,5R,9S,10E,13S)-2,7-dihydroxy-1,5,9,12,12-pentamethyl-3,8-dioxo-16-oxabicyclo[11.2.1]hexadec-10-en-4-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
CID 122179266
3,4-Dihydroxy-5-(1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraenyl)oxolan-2-one
CID 122694
(1S,2R,4R,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 157787494
(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
(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,15E,17E)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,15,17-trienyl]oxolan-2-one
CID 172651732
(1S,2R,4S,5S,7E,9S,10E,13R)-2,4-dihydroxy-1,5,9,12,12-pentamethyl-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
CID 12188183
(1S,2R,4S,5S,9S,10E,13R)-2,4-dihydroxy-1,5,9,12,12-pentamethyl-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
CID 135004131
(1R,2S,4R,5R,7E,9R,10E,13S)-2,4-dihydroxy-1,5,9,12,12-pentamethyl-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
CID 135010683

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one?
The IUPAC name of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one (CID 135010682) is (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one.
What is the SMILES notation for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one?
The canonical SMILES for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one is C=CC[C@@H](C)[C@@H](O)C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/[C@H](C)C=C)O1.
What is the InChIKey of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one?
The InChIKey is CGYUPWKMUYRBRR-GODBGXDFSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-10-16(4)18(23)19(24)20(25)22(7)14-12-17(26-22)21(5,6)13-11-15(3)9-2/h8-9,11,13,15-18,20,23,25H,1-2,10,12,14H2,3-7H3/b13-11+/t15-,16-,17+,18-,20-,22-/m1/s1.
What are the key properties of (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one?
(1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one has a molecular weight of 364.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-1-[(2R,5S)-5-[(3E,5R)-2,5-dimethylhepta-3,6-dien-2-yl]-2-methyloxolan-2-yl]-1,3-dihydroxy-4-methylhept-6-en-2-one is sourced from PubChem (CID 135010682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).