(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

C20H30O5 — CID 163133590

IUPAC(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
SMILESCC(C)[C@@]12/C=C\[C@](C)(O)CCC(=O)[C@@]3(C)CC[C@H](O3)[C@@H](CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-13(2)20-10-5-14(17(22)25-20)15-6-9-19(4,24-15)16(21)7-8-18(3,23)11-12-20/h11-15,23H,5-10H2,1-4H3/b12-11-/t14-,15+,18-,19-,20+/m1/s1
InChIKeyHBTAJGAWUIDLHK-DDBPUUHMSA-N
MW350.46 g/mol
LogP2.94
Rot. Bonds1

About (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

(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 (PubChem CID 163133590) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163133590
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(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
SMILESCC(C)[C@@]12/C=C\[C@](C)(O)CCC(=O)[C@@]3(C)CC[C@H](O3)[C@@H](CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-13(2)20-10-5-14(17(22)25-20)15-6-9-19(4,24-15)16(21)7-8-18(3,23)11-12-20/h11-15,23H,5-10H2,1-4H3/b12-11-/t14-,15+,18-,19-,20+/m1/s1
InChIKeyHBTAJGAWUIDLHK-DDBPUUHMSA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867889
(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666
[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
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
(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
methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
CID 71520811
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 11423597
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@]12/C=C\[C@](C)(O)CCC(=O)[C@@]3(C)CC[C@H](O3)[C@@H](CC1)C(=O)O2.
What is the InChIKey of (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?
The InChIKey is HBTAJGAWUIDLHK-DDBPUUHMSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(2)20-10-5-14(17(22)25-20)15-6-9-19(4,24-15)16(21)7-8-18(3,23)11-12-20/h11-15,23H,5-10H2,1-4H3/b12-11-/t14-,15+,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.46 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).