(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione

C18H24O3 — CID 132559207

IUPAC(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione
SMILESC[C@@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H]4[C@H](C(=O)O[C@H]4C)C(=O)[C@@]23C)C1
InChIInChI=1S/C18H24O3/c1-9-4-6-12-11(8-9)5-7-13-14-10(2)21-17(20)15(14)16(19)18(12,13)3/h5,7,9-15H,4,6,8H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,18+/m1/s1
InChIKeyPFAHGEMYIFOKEX-ZHSPKWPOSA-N
MW288.39 g/mol
LogP2.99
Rot. Bonds

About (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione

(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione (PubChem CID 132559207) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione.

Molecular Properties

Compound Name(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione
PubChem CID132559207
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione
SMILESC[C@@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H]4[C@H](C(=O)O[C@H]4C)C(=O)[C@@]23C)C1
InChIInChI=1S/C18H24O3/c1-9-4-6-12-11(8-9)5-7-13-14-10(2)21-17(20)15(14)16(19)18(12,13)3/h5,7,9-15H,4,6,8H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,18+/m1/s1
InChIKeyPFAHGEMYIFOKEX-ZHSPKWPOSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.99
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,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione with MolForge

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Related Compounds

methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
Kulactone
CID 15560423
Kibalaurifenone
CID 53262710
(6R)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-ene-8,16-dione
CID 44316317
16,21-Epoxylanosta-7,24-diene-3,21-dione
CID 277444
3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]oxolan-2-one
CID 634903
Methyl 3-[3a,6,9b-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 14778379
Fusaketide A
CID 156580692
Pallavicinolide A
CID 15343889
methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 91456359
(1R,4R,5S,6S,7R,10S,11S)-7-methyl-5-(3-methylpent-4-enoyl)-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
CID 134962208
(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione
CID 134962209

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione?
The IUPAC name of (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione (CID 132559207) is (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione.
What is the SMILES notation for (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione?
The canonical SMILES for (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione is C[C@@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H]4[C@H](C(=O)O[C@H]4C)C(=O)[C@@]23C)C1.
What is the InChIKey of (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione?
The InChIKey is PFAHGEMYIFOKEX-ZHSPKWPOSA-N. The full InChI is InChI=1S/C18H24O3/c1-9-4-6-12-11(8-9)5-7-13-14-10(2)21-17(20)15(14)16(19)18(12,13)3/h5,7,9-15H,4,6,8H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,18+/m1/s1.
What are the key properties of (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione?
(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione has a molecular weight of 288.39 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione is sourced from PubChem (CID 132559207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).