(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C24H35NO4 — CID 177433531

IUPAC(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)[C@]12O[C@H]1[C@@](O)(C(C)C)NC2=O
InChIInChI=1S/C24H35NO4/c1-7-17(4)14-19(6)15-18(5)12-10-8-9-11-13-20(26)23-21(29-23)24(28,16(2)3)25-22(23)27/h8-13,15-17,19,21,28H,7,14H2,1-6H3,(H,25,27)/b9-8+,12-10+,13-11+,18-15+/t17-,19-,21-,23+,24+/m1/s1
InChIKeyXZVKIKHZFWAUBT-VKRASSRPSA-N
MW401.55 g/mol
LogP3.85
Rot. Bonds10

About (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 177433531) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID177433531
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)[C@]12O[C@H]1[C@@](O)(C(C)C)NC2=O
InChIInChI=1S/C24H35NO4/c1-7-17(4)14-19(6)15-18(5)12-10-8-9-11-13-20(26)23-21(29-23)24(28,16(2)3)25-22(23)27/h8-13,15-17,19,21,28H,7,14H2,1-6H3,(H,25,27)/b9-8+,12-10+,13-11+,18-15+/t17-,19-,21-,23+,24+/m1/s1
InChIKeyXZVKIKHZFWAUBT-VKRASSRPSA-N
XLogP3.85
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
CID 11808426
(1E,3E,5S,7S)-1-iodo-3,5,7-trimethylnona-1,3-diene
CID 10913328
4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
CID 54706342
5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one
CID 54707557
(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
CID 72707212
(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 100964620
2-hydroxy-2,4-dimethyl-5-(4,6,8-trimethyldec-2-en-2-yl)furan-3-one
CID 74051516
(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
CID 102132913
2-ethyl-2-hydroxy-5-(4,6,8-trimethyldec-2-en-2-yl)furan-3-one
CID 163155721
(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one
CID 102530054
(2E,4E,6E,8E,10E,12E,14S,16S)-10,14,16-trimethyl-12-(phenylmethoxymethyl)octadeca-2,4,6,8,10,12-hexaenal
CID 101352806

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 177433531) is (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(=O)[C@]12O[C@H]1[C@@](O)(C(C)C)NC2=O.
What is the InChIKey of (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is XZVKIKHZFWAUBT-VKRASSRPSA-N. The full InChI is InChI=1S/C24H35NO4/c1-7-17(4)14-19(6)15-18(5)12-10-8-9-11-13-20(26)23-21(29-23)24(28,16(2)3)25-22(23)27/h8-13,15-17,19,21,28H,7,14H2,1-6H3,(H,25,27)/b9-8+,12-10+,13-11+,18-15+/t17-,19-,21-,23+,24+/m1/s1.
What are the key properties of (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 401.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 177433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).