(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde

C20H24O5 — CID 56670394

IUPAC(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde
SMILESCC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)[C@@H](C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H24O5/c1-9(22)15-17(24)13(8-21)16(23)12-6-11-5-10-7-14(19(10,2)3)20(11,4)25-18(12)15/h8,10-11,14,23-24H,5-7H2,1-4H3/t10-,11+,14+,20-/m0/s1
InChIKeyMIVUQNKWFZVHPG-QRKUMSLKSA-N
MW344.41 g/mol
LogP3.49
Rot. Bonds2

About (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde

(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde (PubChem CID 56670394) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde
PubChem CID56670394
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde
SMILESCC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)[C@@H](C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H24O5/c1-9(22)15-17(24)13(8-21)16(23)12-6-11-5-10-7-14(19(10,2)3)20(11,4)25-18(12)15/h8,10-11,14,23-24H,5-7H2,1-4H3/t10-,11+,14+,20-/m0/s1
InChIKeyMIVUQNKWFZVHPG-QRKUMSLKSA-N
XLogP3.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde?
The IUPAC name of (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde (CID 56670394) is (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde.
What is the SMILES notation for (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde?
The canonical SMILES for (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde is CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)[C@@H](C2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde?
The InChIKey is MIVUQNKWFZVHPG-QRKUMSLKSA-N. The full InChI is InChI=1S/C20H24O5/c1-9(22)15-17(24)13(8-21)16(23)12-6-11-5-10-7-14(19(10,2)3)20(11,4)25-18(12)15/h8,10-11,14,23-24H,5-7H2,1-4H3/t10-,11+,14+,20-/m0/s1.
What are the key properties of (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde?
(1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde has a molecular weight of 344.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,13S)-5-acetyl-6,8-dihydroxy-2,14,14-trimethyl-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-7-carbaldehyde is sourced from PubChem (CID 56670394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).