11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

C27H42O5 — CID 123202711

IUPAC11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)C)CC=C(C)C=C(C)C1OC
InChIInChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3
InChIKeyHBUKQXRPTRTCBI-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.06
Rot. Bonds4

About 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (PubChem CID 123202711) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.

Molecular Properties

Compound Name11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
PubChem CID123202711
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)C)CC=C(C)C=C(C)C1OC
InChIInChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3
InChIKeyHBUKQXRPTRTCBI-UHFFFAOYSA-N
XLogP5.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The IUPAC name of 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (CID 123202711) is 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.
What is the SMILES notation for 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The canonical SMILES for 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)C)CC=C(C)C=C(C)C1OC.
What is the InChIKey of 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The InChIKey is HBUKQXRPTRTCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-8-22-16-20(5)24(29)12-10-9-11-23(17-28)27(30)32-25(18(2)3)14-13-19(4)15-21(6)26(22)31-7/h9-11,13,15-16,18,22,24-26,28-29H,8,12,14,17H2,1-7H3.
What are the key properties of 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one has a molecular weight of 446.63 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-8-hydroxy-3-(hydroxymethyl)-12-methoxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is sourced from PubChem (CID 123202711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).