(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde

C27H36O5 — CID 162932728

IUPAC(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]23CC[C@@]1(C)[C@H]2[C@H]1[C@@H](C[C@@H]3C)C1(C)C
InChIInChI=1S/C27H36O5/c1-13(2)9-17-19-22(31)15(11-28)21(30)16(12-29)23(19)32-27-8-7-26(17,6)24(27)20-18(10-14(27)3)25(20,4)5/h11-14,17-18,20,24,30-31H,7-10H2,1-6H3/t14-,17-,18+,20+,24+,26+,27-/m0/s1
InChIKeyOZWKDZYKDNCTPT-AZVSDANLSA-N
MW440.58 g/mol
LogP5.71
Rot. Bonds4

About (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde

(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde (PubChem CID 162932728) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde.

Molecular Properties

Compound Name(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
PubChem CID162932728
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]23CC[C@@]1(C)[C@H]2[C@H]1[C@@H](C[C@@H]3C)C1(C)C
InChIInChI=1S/C27H36O5/c1-13(2)9-17-19-22(31)15(11-28)21(30)16(12-29)23(19)32-27-8-7-26(17,6)24(27)20-18(10-14(27)3)25(20,4)5/h11-14,17-18,20,24,30-31H,7-10H2,1-6H3/t14-,17-,18+,20+,24+,26+,27-/m0/s1
InChIKeyOZWKDZYKDNCTPT-AZVSDANLSA-N
XLogP5.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde?
The IUPAC name of (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde (CID 162932728) is (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde.
What is the SMILES notation for (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde?
The canonical SMILES for (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde is CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]23CC[C@@]1(C)[C@H]2[C@H]1[C@@H](C[C@@H]3C)C1(C)C.
What is the InChIKey of (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde?
The InChIKey is OZWKDZYKDNCTPT-AZVSDANLSA-N. The full InChI is InChI=1S/C27H36O5/c1-13(2)9-17-19-22(31)15(11-28)21(30)16(12-29)23(19)32-27-8-7-26(17,6)24(27)20-18(10-14(27)3)25(20,4)5/h11-14,17-18,20,24,30-31H,7-10H2,1-6H3/t14-,17-,18+,20+,24+,26+,27-/m0/s1.
What are the key properties of (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde?
(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde has a molecular weight of 440.58 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde is sourced from PubChem (CID 162932728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).