(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol

C17H29NO3 — CID 91175164

IUPAC(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol
SMILESCO[C@H]1C=CCCCCC(N=O)CCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H29NO3/c1-13-10-11-15(18-20)8-6-4-5-7-9-16(21-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11H2,1-3H3/t14-,15?,16+,17+/m1/s1
InChIKeyNIKIDXMTINMVQR-XOJKTNQZSA-N
MW295.42 g/mol
LogP3.99
Rot. Bonds2

About (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol

(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol (PubChem CID 91175164) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol.

Molecular Properties

Compound Name(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol
PubChem CID91175164
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol
SMILESCO[C@H]1C=CCCCCC(N=O)CCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H29NO3/c1-13-10-11-15(18-20)8-6-4-5-7-9-16(21-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11H2,1-3H3/t14-,15?,16+,17+/m1/s1
InChIKeyNIKIDXMTINMVQR-XOJKTNQZSA-N
XLogP3.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.99
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,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol?
The IUPAC name of (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol (CID 91175164) is (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol.
What is the SMILES notation for (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol?
The canonical SMILES for (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol is CO[C@H]1C=CCCCCC(N=O)CCC(C)=C[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol?
The InChIKey is NIKIDXMTINMVQR-XOJKTNQZSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-10-11-15(18-20)8-6-4-5-7-9-16(21-3)17(19)14(2)12-13/h7,9,12,14-17,19H,4-6,8,10-11H2,1-3H3/t14-,15?,16+,17+/m1/s1.
What are the key properties of (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol?
(1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol has a molecular weight of 295.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14S)-14-methoxy-2,4-dimethyl-7-nitrosocyclotetradeca-3,12-dien-1-ol is sourced from PubChem (CID 91175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).