(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione

C20H27NO5 — CID 162981820

IUPAC(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione
SMILESC=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChIInChI=1S/C20H27NO5/c1-4-5-14-7-6-13(2)20(3,24)19(23)25-12-15-8-10-21-11-9-16(17(15)21)26-18(14)22/h4-5,8,14,16-17,24H,2,6-7,9-12H2,1,3H3/b5-4-/t14-,16-,17-,20-/m1/s1
InChIKeyRUQAEVJQCWAAPZ-LKTAZKGJSA-N
MW361.44 g/mol
LogP1.75
Rot. Bonds1

About (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione

(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione (PubChem CID 162981820) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione.

Molecular Properties

Compound Name(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione
PubChem CID162981820
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione
SMILESC=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChIInChI=1S/C20H27NO5/c1-4-5-14-7-6-13(2)20(3,24)19(23)25-12-15-8-10-21-11-9-16(17(15)21)26-18(14)22/h4-5,8,14,16-17,24H,2,6-7,9-12H2,1,3H3/b5-4-/t14-,16-,17-,20-/m1/s1
InChIKeyRUQAEVJQCWAAPZ-LKTAZKGJSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione with MolForge

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Related Compounds

4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 521227
(1S,4R,5R,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
CID 162919662
(1S,5R,6S,7S,17S)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 162906387
(1R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 5321234
(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
CID 91746996
(1R,4E,6S,7R,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 162932519
(1R,4E,6S,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 5318449
(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6-(hydroxymethyl)-7-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 119093788
7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
CID 577603
(1R,3'S,4S,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
CID 162393092
(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 101289797
(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 163057474

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione?
The IUPAC name of (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione (CID 162981820) is (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione.
What is the SMILES notation for (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione?
The canonical SMILES for (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione is C=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23.
What is the InChIKey of (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione?
The InChIKey is RUQAEVJQCWAAPZ-LKTAZKGJSA-N. The full InChI is InChI=1S/C20H27NO5/c1-4-5-14-7-6-13(2)20(3,24)19(23)25-12-15-8-10-21-11-9-16(17(15)21)26-18(14)22/h4-5,8,14,16-17,24H,2,6-7,9-12H2,1,3H3/b5-4-/t14-,16-,17-,20-/m1/s1.
What are the key properties of (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione?
(1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione has a molecular weight of 361.44 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,18R)-8-hydroxy-8-methyl-7-methylidene-4-[(Z)-prop-1-enyl]-2,10-dioxa-15-azatricyclo[10.5.1.015,18]octadec-12-ene-3,9-dione is sourced from PubChem (CID 162981820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).