(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one

C18H30O4 — CID 154720809

IUPAC(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)OC[C@H]1/C=C/[C@H](C(C)C)CC(O)C(=O)/C=C\C1
InChIInChI=1S/C18H30O4/c1-5-21-14(4)22-12-15-7-6-8-17(19)18(20)11-16(10-9-15)13(2)3/h6,8-10,13-16,18,20H,5,7,11-12H2,1-4H3/b8-6-,10-9+/t14?,15-,16+,18?/m1/s1
InChIKeyGOVTXQWQXGHVOG-JLEYHXCPSA-N
MW310.43 g/mol
LogP3.11
Rot. Bonds6

About (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one

(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one (PubChem CID 154720809) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one.

Molecular Properties

Compound Name(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one
PubChem CID154720809
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one
SMILESCCOC(C)OC[C@H]1/C=C/[C@H](C(C)C)CC(O)C(=O)/C=C\C1
InChIInChI=1S/C18H30O4/c1-5-21-14(4)22-12-15-7-6-8-17(19)18(20)11-16(10-9-15)13(2)3/h6,8-10,13-16,18,20H,5,7,11-12H2,1-4H3/b8-6-,10-9+/t14?,15-,16+,18?/m1/s1
InChIKeyGOVTXQWQXGHVOG-JLEYHXCPSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The IUPAC name of (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one (CID 154720809) is (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one.
What is the SMILES notation for (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The canonical SMILES for (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one is CCOC(C)OC[C@H]1/C=C/[C@H](C(C)C)CC(O)C(=O)/C=C\C1.
What is the InChIKey of (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one?
The InChIKey is GOVTXQWQXGHVOG-JLEYHXCPSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-21-14(4)22-12-15-7-6-8-17(19)18(20)11-16(10-9-15)13(2)3/h6,8-10,13-16,18,20H,5,7,11-12H2,1-4H3/b8-6-,10-9+/t14?,15-,16+,18?/m1/s1.
What are the key properties of (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one?
(2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one has a molecular weight of 310.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,6E,8S)-5-(1-ethoxyethoxymethyl)-10-hydroxy-8-propan-2-ylcyclodeca-2,6-dien-1-one is sourced from PubChem (CID 154720809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).