14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde

C27H42O8 — CID 85072490

IUPAC14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde
SMILESCCOC1CC2C(C)(CCC3(C)CCC4(C(C)C)OC234)C(OC2OCC(O)C(O)C2O)C=C1C=O
InChIInChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3
InChIKeyBYPNJSRSMGYEOF-UHFFFAOYSA-N
MW494.63 g/mol
LogP2.12
Rot. Bonds6

About 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde

14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde (PubChem CID 85072490) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde.

Molecular Properties

Compound Name14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde
PubChem CID85072490
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde
SMILESCCOC1CC2C(C)(CCC3(C)CCC4(C(C)C)OC234)C(OC2OCC(O)C(O)C2O)C=C1C=O
InChIInChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3
InChIKeyBYPNJSRSMGYEOF-UHFFFAOYSA-N
XLogP2.12
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde with MolForge

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Related Compounds

(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
2-ethoxyoxane-3,4,5-triol
CID 22495206
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
CID 163062851
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162842512
(2R,3R,4R,5R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
CID 95224905
(2R,4S,5S)-2-propan-2-yloxyoxane-3,4,5-triol
CID 163413881
(2R,3R,4S,5S,6R)-2-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 102443435
(2R,3R,4S,5S)-2-propoxyoxane-3,4,5-triol
CID 130756919
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
CID 5317177

Frequently Asked Questions

What is the IUPAC name of 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde?
The IUPAC name of 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde (CID 85072490) is 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde.
What is the SMILES notation for 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde?
The canonical SMILES for 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde is CCOC1CC2C(C)(CCC3(C)CCC4(C(C)C)OC234)C(OC2OCC(O)C(O)C2O)C=C1C=O.
What is the InChIKey of 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde?
The InChIKey is BYPNJSRSMGYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3.
What are the key properties of 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde?
14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde has a molecular weight of 494.63 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethoxy-7,10-dimethyl-4-propan-2-yl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-3-oxatetracyclo[8.5.0.02,4.02,7]pentadec-12-ene-13-carbaldehyde is sourced from PubChem (CID 85072490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).