(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione

C22H32O3 — CID 101114883

IUPAC(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
SMILESCC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@@H]1C(=O)OC3=O
InChIInChI=1S/C22H32O3/c1-13(2)15-12-22-10-7-16-20(3,4)8-6-9-21(16,5)17(22)11-14(15)18(23)25-19(22)24/h12-14,16-17H,6-11H2,1-5H3/t14-,16-,17+,21-,22-/m0/s1
InChIKeyJEYPDCLTJQOAHT-WOIVNALZSA-N
MW344.50 g/mol
LogP4.90
Rot. Bonds1

About (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione

(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione (PubChem CID 101114883) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione.

Molecular Properties

Compound Name(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
PubChem CID101114883
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
SMILESCC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@@H]1C(=O)OC3=O
InChIInChI=1S/C22H32O3/c1-13(2)15-12-22-10-7-16-20(3,4)8-6-9-21(16,5)17(22)11-14(15)18(23)25-19(22)24/h12-14,16-17H,6-11H2,1-5H3/t14-,16-,17+,21-,22-/m0/s1
InChIKeyJEYPDCLTJQOAHT-WOIVNALZSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione with MolForge

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Related Compounds

(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
CID 59886608
CID 59886608
methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate
CID 40914292
(1S,4S,5R,9S,10S,12S,13R,17R)-13,17-dibromo-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl chloride
CID 98489995
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
14,16-dihydroxy-15-(3-hydroxyphenyl)-5,9-dimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylic acid
CID 90718765
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione?
The IUPAC name of (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione (CID 101114883) is (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione.
What is the SMILES notation for (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione?
The canonical SMILES for (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione is CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@@H]1C(=O)OC3=O.
What is the InChIKey of (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione?
The InChIKey is JEYPDCLTJQOAHT-WOIVNALZSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)15-12-22-10-7-16-20(3,4)8-6-9-21(16,5)17(22)11-14(15)18(23)25-19(22)24/h12-14,16-17H,6-11H2,1-5H3/t14-,16-,17+,21-,22-/m0/s1.
What are the key properties of (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione?
(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione has a molecular weight of 344.50 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione is sourced from PubChem (CID 101114883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).