(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one

C25H38O4 — CID 162903777

IUPAC(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one
SMILESCC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1
InChIInChI=1S/C25H38O4/c1-10-15(2)12-18(5)22(26)19(6)13-16(3)11-17(4)14-20(7)23-21(8)24(27)25(9,28)29-23/h11,13-16,18,28H,10,12H2,1-9H3/b17-11+,19-13+,20-14+/t15-,16-,18-,25-/m0/s1
InChIKeyYOBDLCSLLGWPFE-NGWQFGDGSA-N
MW402.58 g/mol
LogP5.68
Rot. Bonds9

About (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one

(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one (PubChem CID 162903777) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one
PubChem CID162903777
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one
SMILESCC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1
InChIInChI=1S/C25H38O4/c1-10-15(2)12-18(5)22(26)19(6)13-16(3)11-17(4)14-20(7)23-21(8)24(27)25(9,28)29-23/h11,13-16,18,28H,10,12H2,1-9H3/b17-11+,19-13+,20-14+/t15-,16-,18-,25-/m0/s1
InChIKeyYOBDLCSLLGWPFE-NGWQFGDGSA-N
XLogP5.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-hydroxy-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 9996262
Scopranone A
CID 132609428
2-Ethyl-4-(2-ethylbutyl)-2-hydroxy-5-pent-2-en-3-ylfuran-3-one
CID 162814934
(2R)-2-hydroxy-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 163001531
(2R)-2-hydroxy-2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 163001532
2-hydroxy-2,4-dimethyl-5-[(2Z,4E,6R,8R)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 138983637
2-ethyl-4-(2-ethylbutyl)-2-hydroxy-5-[(E)-pent-2-en-3-yl]uran-3-one
CID 162814935
(2S)-2-hydroxy-2,4-dimethyl-5-[(6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 162933168
(2S)-2-hydroxy-2,4-dimethyl-5-[(2Z,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 163186831
(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 163186832
2-hydroxy-2,4-dimethyl-5-[(2Z,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 57381729
2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
CID 57381730

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one?
The IUPAC name of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one (CID 162903777) is (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one.
What is the SMILES notation for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one?
The canonical SMILES for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one is CC[C@H](C)C[C@H](C)C(=O)/C(C)=C/[C@@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1.
What is the InChIKey of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one?
The InChIKey is YOBDLCSLLGWPFE-NGWQFGDGSA-N. The full InChI is InChI=1S/C25H38O4/c1-10-15(2)12-18(5)22(26)19(6)13-16(3)11-17(4)14-20(7)23-21(8)24(27)25(9,28)29-23/h11,13-16,18,28H,10,12H2,1-9H3/b17-11+,19-13+,20-14+/t15-,16-,18-,25-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one?
(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one has a molecular weight of 402.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one is sourced from PubChem (CID 162903777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).