(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione

C30H44O8 — CID 10346984

IUPAC(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
SMILESC/C1=C\CC[C@]2(C)O[C@H]2CC[C@@]2(C)O[C@@H]2COC(=O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2COC1=O
InChIInChI=1S/C30H44O8/c1-19-9-7-13-27(3)21(35-27)11-16-30(6)24(38-30)18-34-26(32)20(2)10-8-14-28(4)22(36-28)12-15-29(5)23(37-29)17-33-25(19)31/h9-10,21-24H,7-8,11-18H2,1-6H3/b19-9+,20-10+/t21-,22+,23-,24+,27-,28+,29-,30+
InChIKeyAGOBXGFRWKEJKS-SUYGPSFWSA-N
MW532.67 g/mol
LogP4.73
Rot. Bonds

About (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione

(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione (PubChem CID 10346984) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione.

Molecular Properties

Compound Name(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
PubChem CID10346984
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
SMILESC/C1=C\CC[C@]2(C)O[C@H]2CC[C@@]2(C)O[C@@H]2COC(=O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2COC1=O
InChIInChI=1S/C30H44O8/c1-19-9-7-13-27(3)21(35-27)11-16-30(6)24(38-30)18-34-26(32)20(2)10-8-14-28(4)22(36-28)12-15-29(5)23(37-29)17-33-25(19)31/h9-10,21-24H,7-8,11-18H2,1-6H3/b19-9+,20-10+/t21-,22+,23-,24+,27-,28+,29-,30+
InChIKeyAGOBXGFRWKEJKS-SUYGPSFWSA-N
XLogP4.73
TPSA102.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione with MolForge

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Related Compounds

(1R,4S,6R,10E,14S,16S,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704529
(1R,4S,6R,10E,14R,16R,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704349
(1S,4R,6S,10S,12S,15R,17S,21S)-1,6,12,17-tetramethyl-5,8,11,16,19,22-hexaoxapentacyclo[19.1.0.04,6.010,12.015,17]docosane-7,18-dione
CID 10386046
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
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(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
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(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
CID 162856563
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CID 15602592
(1R,2S,6R,7S)-2,7-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 11876871

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione?
The IUPAC name of (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione (CID 10346984) is (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione.
What is the SMILES notation for (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione?
The canonical SMILES for (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione is C/C1=C\CC[C@]2(C)O[C@H]2CC[C@@]2(C)O[C@@H]2COC(=O)/C(C)=C/CC[C@@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2COC1=O.
What is the InChIKey of (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione?
The InChIKey is AGOBXGFRWKEJKS-SUYGPSFWSA-N. The full InChI is InChI=1S/C30H44O8/c1-19-9-7-13-27(3)21(35-27)11-16-30(6)24(38-30)18-34-26(32)20(2)10-8-14-28(4)22(36-28)12-15-29(5)23(37-29)17-33-25(19)31/h9-10,21-24H,7-8,11-18H2,1-6H3/b19-9+,20-10+/t21-,22+,23-,24+,27-,28+,29-,30+.
What are the key properties of (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione?
(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione has a molecular weight of 532.67 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione is sourced from PubChem (CID 10346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).