(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione

C20H24O5 — CID 53468286

IUPAC(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione
SMILESC=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1
InChIInChI=1S/C20H24O5/c1-4-17(2)8-11-13(22)14-15-18(3,16(23)25-14)6-5-10-7-19(10,15)20(11,24)12(21)9-17/h4,8,10,13-15,22,24H,1,5-7,9H2,2-3H3/t10-,13+,14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyBUKXEXVZJPKXME-KPUXXOKNSA-N
MW344.41 g/mol
LogP1.53
Rot. Bonds1

About (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione

(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione (PubChem CID 53468286) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione.

Molecular Properties

Compound Name(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione
PubChem CID53468286
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione
SMILESC=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1
InChIInChI=1S/C20H24O5/c1-4-17(2)8-11-13(22)14-15-18(3,16(23)25-14)6-5-10-7-19(10,15)20(11,24)12(21)9-17/h4,8,10,13-15,22,24H,1,5-7,9H2,2-3H3/t10-,13+,14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyBUKXEXVZJPKXME-KPUXXOKNSA-N
XLogP1.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione?
The IUPAC name of (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione (CID 53468286) is (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione.
What is the SMILES notation for (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione?
The canonical SMILES for (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione is C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1.
What is the InChIKey of (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione?
The InChIKey is BUKXEXVZJPKXME-KPUXXOKNSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-17(2)8-11-13(22)14-15-18(3,16(23)25-14)6-5-10-7-19(10,15)20(11,24)12(21)9-17/h4,8,10,13-15,22,24H,1,5-7,9H2,2-3H3/t10-,13+,14-,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione?
(1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione has a molecular weight of 344.41 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R,9R,12S,15S,17R)-5-ethenyl-2,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadec-6-ene-3,11-dione is sourced from PubChem (CID 53468286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).