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

C23H30O5 — CID 58120327

IUPAC(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)C[C@H]3C[C@H]([C@H]1O2)C3(C)C
InChIInChI=1S/C23H30O5/c1-11(2)6-16(25)17-18(26)13-9-23(5)8-12-7-15(22(12,3)4)21(23)28-20(13)14(10-24)19(17)27/h10-12,15,21,26-27H,6-9H2,1-5H3/t12-,15-,21-,23-/m1/s1
InChIKeyPGWQZFNNOWFAGM-YIAQSYSQSA-N
MW386.49 g/mol
LogP4.51
Rot. Bonds4

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

(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde (PubChem CID 58120327) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde
PubChem CID58120327
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)C[C@H]3C[C@H]([C@H]1O2)C3(C)C
InChIInChI=1S/C23H30O5/c1-11(2)6-16(25)17-18(26)13-9-23(5)8-12-7-15(22(12,3)4)21(23)28-20(13)14(10-24)19(17)27/h10-12,15,21,26-27H,6-9H2,1-5H3/t12-,15-,21-,23-/m1/s1
InChIKeyPGWQZFNNOWFAGM-YIAQSYSQSA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
CID 163186421
14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
CID 74041680
1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde
CID 85283357
5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
CID 162960106
(3R)-5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
CID 162960107
(8aR,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
CID 6325168
(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
3-[[(1S,4S,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
CID 132541818
(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11199126
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 169187540
3-[[3-formyl-2,4,6-trihydroxy-5-(3-methylbutanoyl)phenyl]-[(4-phenylphenyl)methoxy]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
CID 57397545
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde?
The IUPAC name of (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde (CID 58120327) is (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde.
What is the SMILES notation for (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde?
The canonical SMILES for (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde is CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)C[C@H]3C[C@H]([C@H]1O2)C3(C)C.
What is the InChIKey of (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde?
The InChIKey is PGWQZFNNOWFAGM-YIAQSYSQSA-N. The full InChI is InChI=1S/C23H30O5/c1-11(2)6-16(25)17-18(26)13-9-23(5)8-12-7-15(22(12,3)4)21(23)28-20(13)14(10-24)19(17)27/h10-12,15,21,26-27H,6-9H2,1-5H3/t12-,15-,21-,23-/m1/s1.
What are the key properties of (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde?
(1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde has a molecular weight of 386.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R,13R)-6,8-dihydroxy-11,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[11.1.1.02,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde is sourced from PubChem (CID 58120327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).