(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione

C24H34O4 — CID 162935126

IUPAC(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
SMILESCC1=C2OC(=O)[C@H]([C@H](C)O)[C@@H]2/C=C(\C)CC[C@@H]2C(C(C)C)=CC(=O)[C@@]2(C)CC1
InChIInChI=1S/C24H34O4/c1-13(2)17-12-20(26)24(6)10-9-15(4)22-18(11-14(3)7-8-19(17)24)21(16(5)25)23(27)28-22/h11-13,16,18-19,21,25H,7-10H2,1-6H3/b14-11+,22-15?/t16-,18-,19+,21+,24-/m0/s1
InChIKeyCCMBGMOYVQDEBC-XCCLULFCSA-N
MW386.53 g/mol
LogP4.74
Rot. Bonds2

About (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione

(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione (PubChem CID 162935126) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione.

Molecular Properties

Compound Name(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
PubChem CID162935126
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione
SMILESCC1=C2OC(=O)[C@H]([C@H](C)O)[C@@H]2/C=C(\C)CC[C@@H]2C(C(C)C)=CC(=O)[C@@]2(C)CC1
InChIInChI=1S/C24H34O4/c1-13(2)17-12-20(26)24(6)10-9-15(4)22-18(11-14(3)7-8-19(17)24)21(16(5)25)23(27)28-22/h11-13,16,18-19,21,25H,7-10H2,1-6H3/b14-11+,22-15?/t16-,18-,19+,21+,24-/m0/s1
InChIKeyCCMBGMOYVQDEBC-XCCLULFCSA-N
XLogP4.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione?
The IUPAC name of (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione (CID 162935126) is (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione.
What is the SMILES notation for (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione?
The canonical SMILES for (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione is CC1=C2OC(=O)[C@H]([C@H](C)O)[C@@H]2/C=C(\C)CC[C@@H]2C(C(C)C)=CC(=O)[C@@]2(C)CC1.
What is the InChIKey of (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione?
The InChIKey is CCMBGMOYVQDEBC-XCCLULFCSA-N. The full InChI is InChI=1S/C24H34O4/c1-13(2)17-12-20(26)24(6)10-9-15(4)22-18(11-14(3)7-8-19(17)24)21(16(5)25)23(27)28-22/h11-13,16,18-19,21,25H,7-10H2,1-6H3/b14-11+,22-15?/t16-,18-,19+,21+,24-/m0/s1.
What are the key properties of (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione?
(1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione has a molecular weight of 386.53 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10E,14R)-8-[(1S)-1-hydroxyethyl]-1,4,11-trimethyl-15-propan-2-yl-6-oxatricyclo[12.3.0.05,9]heptadeca-4,10,15-triene-7,17-dione is sourced from PubChem (CID 162935126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).