(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one

C27H40O4 — CID 91053996

IUPAC(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCCC(C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C27H40O4/c1-8-24(13-14-25-20(4)12-15-26(29)31-25)17-19(3)11-9-10-18(2)16-21(5)27(30)22(6)23(7)28/h9-10,12-17,19-23,25,28H,8,11H2,1-7H3/t19-,20+,21-,22+,23-,25+/m1/s1
InChIKeyUSVUBIMZLMCPQO-CFMRDJJBSA-N
MW428.61 g/mol
LogP5.75
Rot. Bonds11

About (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 91053996) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID91053996
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
SMILESCCC(C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C27H40O4/c1-8-24(13-14-25-20(4)12-15-26(29)31-25)17-19(3)11-9-10-18(2)16-21(5)27(30)22(6)23(7)28/h9-10,12-17,19-23,25,28H,8,11H2,1-7H3/t19-,20+,21-,22+,23-,25+/m1/s1
InChIKeyUSVUBIMZLMCPQO-CFMRDJJBSA-N
XLogP5.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one (CID 91053996) is (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one is CCC(C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@@H](C)O.
What is the InChIKey of (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is USVUBIMZLMCPQO-CFMRDJJBSA-N. The full InChI is InChI=1S/C27H40O4/c1-8-24(13-14-25-20(4)12-15-26(29)31-25)17-19(3)11-9-10-18(2)16-21(5)27(30)22(6)23(7)28/h9-10,12-17,19-23,25,28H,8,11H2,1-7H3/t19-,20+,21-,22+,23-,25+/m1/s1.
What are the key properties of (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 428.61 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5R,11R,13S,14R)-3-ethyl-14-hydroxy-5,9,11,13-tetramethyl-12-oxopentadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 91053996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).