(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

C20H32O4 — CID 135004131

IUPAC(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
SMILESC[C@H]1C=CC[C@H](C)[C@H](O)C(=O)[C@H](O)[C@]2(C)CC[C@@H](O2)C(C)(C)/C=C/1
InChIInChI=1S/C20H32O4/c1-13-7-6-8-14(2)16(21)17(22)18(23)20(5)12-10-15(24-20)19(3,4)11-9-13/h6-7,9,11,13-16,18,21,23H,8,10,12H2,1-5H3/b7-6?,11-9+/t13-,14-,15+,16-,18-,20-/m0/s1
InChIKeyUGVMWTDYEHIIBS-UKIPMYPMSA-N
MW336.47 g/mol
LogP3.03
Rot. Bonds

About (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

(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 (PubChem CID 135004131) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135004131
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(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
SMILESC[C@H]1C=CC[C@H](C)[C@H](O)C(=O)[C@H](O)[C@]2(C)CC[C@@H](O2)C(C)(C)/C=C/1
InChIInChI=1S/C20H32O4/c1-13-7-6-8-14(2)16(21)17(22)18(23)20(5)12-10-15(24-20)19(3,4)11-9-13/h6-7,9,11,13-16,18,21,23H,8,10,12H2,1-5H3/b7-6?,11-9+/t13-,14-,15+,16-,18-,20-/m0/s1
InChIKeyUGVMWTDYEHIIBS-UKIPMYPMSA-N
XLogP3.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C=CC[C@H](C)[C@H](O)C(=O)[C@H](O)[C@]2(C)CC[C@@H](O2)C(C)(C)/C=C/1.
What is the InChIKey of (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?
The InChIKey is UGVMWTDYEHIIBS-UKIPMYPMSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-7-6-8-14(2)16(21)17(22)18(23)20(5)12-10-15(24-20)19(3,4)11-9-13/h6-7,9,11,13-16,18,21,23H,8,10,12H2,1-5H3/b7-6?,11-9+/t13-,14-,15+,16-,18-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.47 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135004131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).