(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione

C30H54O4Si — CID 44518070

IUPAC(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C(=O)O1
InChIInChI=1S/C30H54O4Si/c1-13-23(9)24(10)16-27-15-22(8)14-25(11)28(31)18-29(26(12)17-30(32)33-27)34-35(19(2)3,20(4)5)21(6)7/h17,19-22,24-25,27,29H,9,13-16,18H2,1-8,10-12H3/b26-17+/t22-,24+,25+,27+,29+/m0/s1
InChIKeyGGPXPFLCEAQQHQ-BCBGWRIBSA-N
MW506.84 g/mol
LogP8.42
Rot. Bonds9

About (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione

(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione (PubChem CID 44518070) has the molecular formula C30H54O4Si and a molecular weight of 506.84 g/mol. Its IUPAC name is (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione
PubChem CID44518070
Molecular FormulaC30H54O4Si
Molecular Weight506.84 g/mol
Exact Mass506.38
IUPAC Name(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C(=O)O1
InChIInChI=1S/C30H54O4Si/c1-13-23(9)24(10)16-27-15-22(8)14-25(11)28(31)18-29(26(12)17-30(32)33-27)34-35(19(2)3,20(4)5)21(6)7/h17,19-22,24-25,27,29H,9,13-16,18H2,1-8,10-12H3/b26-17+/t22-,24+,25+,27+,29+/m0/s1
InChIKeyGGPXPFLCEAQQHQ-BCBGWRIBSA-N
XLogP8.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 12000066
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione
CID 44517933
(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
Amphidinolide Q
CID 10383258
Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
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PGA1, methyl ester, trimethylsilyl ether
CID 91743543
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 14731773
methyl (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10477470

Frequently Asked Questions

What is the IUPAC name of (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione (CID 44518070) is (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione is C=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C(=O)O1.
What is the InChIKey of (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione?
The InChIKey is GGPXPFLCEAQQHQ-BCBGWRIBSA-N. The full InChI is InChI=1S/C30H54O4Si/c1-13-23(9)24(10)16-27-15-22(8)14-25(11)28(31)18-29(26(12)17-30(32)33-27)34-35(19(2)3,20(4)5)21(6)7/h17,19-22,24-25,27,29H,9,13-16,18H2,1-8,10-12H3/b26-17+/t22-,24+,25+,27+,29+/m0/s1.
What are the key properties of (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione?
(3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione has a molecular weight of 506.84 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8R,10S,12R)-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-5-tri(propan-2-yl)silyloxy-1-oxacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 44518070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).