2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C29H46O7 — CID 143150270

IUPAC2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCCC1OC(=O)CC[C@H](C)CC(CC=O)CCC(=O)/C=C/C(C)=C/C1COC1C[C@H](OC)CC(C)O1
InChIInChI=1S/C29H46O7/c1-6-27-24(19-34-29-18-26(33-5)17-22(4)35-29)16-21(3)7-10-25(31)11-9-23(13-14-30)15-20(2)8-12-28(32)36-27/h7,10,14,16,20,22-24,26-27,29H,6,8-9,11-13,15,17-19H2,1-5H3/b10-7+,21-16+/t20-,22?,23?,24?,26+,27?,29?/m0/s1
InChIKeyLVCXVJQEHLQYAW-USWIBQLOSA-N
MW506.68 g/mol
LogP5.36
Rot. Bonds7

About 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 143150270) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID143150270
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCCC1OC(=O)CC[C@H](C)CC(CC=O)CCC(=O)/C=C/C(C)=C/C1COC1C[C@H](OC)CC(C)O1
InChIInChI=1S/C29H46O7/c1-6-27-24(19-34-29-18-26(33-5)17-22(4)35-29)16-21(3)7-10-25(31)11-9-23(13-14-30)15-20(2)8-12-28(32)36-27/h7,10,14,16,20,22-24,26-27,29H,6,8-9,11-13,15,17-19H2,1-5H3/b10-7+,21-16+/t20-,22?,23?,24?,26+,27?,29?/m0/s1
InChIKeyLVCXVJQEHLQYAW-USWIBQLOSA-N
XLogP5.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

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Related Compounds

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CID 68172156
(11E,13E,15R)-7-[2-(2-hydroxybutoxy)ethyl]-13-methyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 71125709
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate
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CID 123337322
[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-3,4,4a,5,8,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
CID 123453466
2-[16-Ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 123761288
(5S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 134319499
(5S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 134319500

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 143150270) is 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CCC1OC(=O)CC[C@H](C)CC(CC=O)CCC(=O)/C=C/C(C)=C/C1COC1C[C@H](OC)CC(C)O1.
What is the InChIKey of 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is LVCXVJQEHLQYAW-USWIBQLOSA-N. The full InChI is InChI=1S/C29H46O7/c1-6-27-24(19-34-29-18-26(33-5)17-22(4)35-29)16-21(3)7-10-25(31)11-9-23(13-14-30)15-20(2)8-12-28(32)36-27/h7,10,14,16,20,22-24,26-27,29H,6,8-9,11-13,15,17-19H2,1-5H3/b10-7+,21-16+/t20-,22?,23?,24?,26+,27?,29?/m0/s1.
What are the key properties of 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 506.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,11E,13E)-16-ethyl-15-[[(4R)-4-methoxy-6-methyloxan-2-yl]oxymethyl]-5,13-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 143150270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).