(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione

C20H30O5 — CID 163113706

IUPAC(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
SMILESCC(C)[C@]12/C=C\[C@](C)(O)CCC(=O)[C@@](C)(O)CC/C=C(/CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-14(2)20-11-7-15(17(22)25-20)6-5-9-19(4,24)16(21)8-10-18(3,23)12-13-20/h6,12-14,23-24H,5,7-11H2,1-4H3/b13-12-,15-6-/t18-,19+,20-/m1/s1
InChIKeySWVXEUGODIFBMQ-XDRZEQLZSA-N
MW350.46 g/mol
LogP2.85
Rot. Bonds1

About (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione

(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione (PubChem CID 163113706) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione.

Molecular Properties

Compound Name(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
PubChem CID163113706
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
SMILESCC(C)[C@]12/C=C\[C@](C)(O)CCC(=O)[C@@](C)(O)CC/C=C(/CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-14(2)20-11-7-15(17(22)25-20)6-5-9-19(4,24)16(21)8-10-18(3,23)12-13-20/h6,12-14,23-24H,5,7-11H2,1-4H3/b13-12-,15-6-/t18-,19+,20-/m1/s1
InChIKeySWVXEUGODIFBMQ-XDRZEQLZSA-N
XLogP2.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione with MolForge

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Related Compounds

(1R,2S,5R,9R,10E,12R)-9-hydroxy-5,9-dimethyl-12-propan-2-yl-13,17-dioxatricyclo[10.2.2.12,5]heptadec-10-ene-6,14-dione
CID 163133590
(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 163011596
(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
methyl (1S,5Z,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 73350688
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965491
(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
(1R,2R)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one
CID 162856924
(4S,5Z,7S,10R,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889432
(4S,5Z,7S,10S,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889434
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 75239044

Frequently Asked Questions

What is the IUPAC name of (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione?
The IUPAC name of (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione (CID 163113706) is (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione.
What is the SMILES notation for (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione?
The canonical SMILES for (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione is CC(C)[C@]12/C=C\[C@](C)(O)CCC(=O)[C@@](C)(O)CC/C=C(/CC1)C(=O)O2.
What is the InChIKey of (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione?
The InChIKey is SWVXEUGODIFBMQ-XDRZEQLZSA-N. The full InChI is InChI=1S/C20H30O5/c1-14(2)20-11-7-15(17(22)25-20)6-5-9-19(4,24)16(21)8-10-18(3,23)12-13-20/h6,12-14,23-24H,5,7-11H2,1-4H3/b13-12-,15-6-/t18-,19+,20-/m1/s1.
What are the key properties of (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione?
(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione has a molecular weight of 350.46 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione is sourced from PubChem (CID 163113706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).