(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde

C32H40O7 — CID 132581551

IUPAC(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde
SMILESCCCc1cc(O)c(Cc2c(O)c(C=O)c(O)c3c2O[C@@]2(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]2C3)c(=O)o1
InChIInChI=1S/C32H40O7/c1-6-8-21-16-26(34)22(30(37)38-21)17-24-28(36)25(18-33)27(35)23-15-20-10-9-19(2)11-14-31(3,4)12-7-13-32(20,5)39-29(23)24/h7,11-12,16,18,20,34-36H,6,8-10,13-15,17H2,1-5H3/b12-7+,19-11+/t20-,32+/m1/s1
InChIKeyKSZRQBYKLHXEAZ-QDRPUBQFSA-N
MW536.67 g/mol
LogP6.52
Rot. Bonds5

About (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde

(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde (PubChem CID 132581551) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde.

Molecular Properties

Compound Name(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde
PubChem CID132581551
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde
SMILESCCCc1cc(O)c(Cc2c(O)c(C=O)c(O)c3c2O[C@@]2(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]2C3)c(=O)o1
InChIInChI=1S/C32H40O7/c1-6-8-21-16-26(34)22(30(37)38-21)17-24-28(36)25(18-33)27(35)23-15-20-10-9-19(2)11-14-31(3,4)12-7-13-32(20,5)39-29(23)24/h7,11-12,16,18,20,34-36H,6,8-10,13-15,17H2,1-5H3/b12-7+,19-11+/t20-,32+/m1/s1
InChIKeyKSZRQBYKLHXEAZ-QDRPUBQFSA-N
XLogP6.52
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde?
The IUPAC name of (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde (CID 132581551) is (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde.
What is the SMILES notation for (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde?
The canonical SMILES for (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde is CCCc1cc(O)c(Cc2c(O)c(C=O)c(O)c3c2O[C@@]2(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]2C3)c(=O)o1.
What is the InChIKey of (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde?
The InChIKey is KSZRQBYKLHXEAZ-QDRPUBQFSA-N. The full InChI is InChI=1S/C32H40O7/c1-6-8-21-16-26(34)22(30(37)38-21)17-24-28(36)25(18-33)27(35)23-15-20-10-9-19(2)11-14-31(3,4)12-7-13-32(20,5)39-29(23)24/h7,11-12,16,18,20,34-36H,6,8-10,13-15,17H2,1-5H3/b12-7+,19-11+/t20-,32+/m1/s1.
What are the key properties of (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde?
(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde has a molecular weight of 536.67 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde is sourced from PubChem (CID 132581551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).