(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde

C23H26O4 — CID 118983518

IUPAC(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@]4(C)C=O)[C@H](CCC[C@]315)C2
InChIInChI=1S/C23H26O4/c1-20(13-24)12-21-9-10-23(20,26-3)19-22(21)8-4-5-15(21)11-14-6-7-16(25-2)18(27-19)17(14)22/h6-7,9-10,13,15,19H,4-5,8,11-12H2,1-3H3/t15-,19-,20-,21-,22+,23+/m1/s1
InChIKeyVPRWBOLLWTVDRY-KJBZZQSSSA-N
MW366.46 g/mol
LogP3.60
Rot. Bonds3

About (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde

(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde (PubChem CID 118983518) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
PubChem CID118983518
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@]4(C)C=O)[C@H](CCC[C@]315)C2
InChIInChI=1S/C23H26O4/c1-20(13-24)12-21-9-10-23(20,26-3)19-22(21)8-4-5-15(21)11-14-6-7-16(25-2)18(27-19)17(14)22/h6-7,9-10,13,15,19H,4-5,8,11-12H2,1-3H3/t15-,19-,20-,21-,22+,23+/m1/s1
InChIKeyVPRWBOLLWTVDRY-KJBZZQSSSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde with MolForge

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Related Compounds

(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
CID 118983515
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 163418907
2-[(2S)-11,15-dimethoxy-5,16-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]propan-2-ol
CID 163005413
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 170293685
(1R,2S,6S,14S,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
CID 98105619
(1R,2S,6S,14R,15R,19S)-11,15-dimethoxy-19-nitro-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-5-carbaldehyde
CID 98105618
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
(2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine
CID 143969207
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride
CID 166597391

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde?
The IUPAC name of (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde (CID 118983518) is (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde?
The canonical SMILES for (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde is COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@]4(C)C=O)[C@H](CCC[C@]315)C2.
What is the InChIKey of (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde?
The InChIKey is VPRWBOLLWTVDRY-KJBZZQSSSA-N. The full InChI is InChI=1S/C23H26O4/c1-20(13-24)12-21-9-10-23(20,26-3)19-22(21)8-4-5-15(21)11-14-6-7-16(25-2)18(27-19)17(14)22/h6-7,9-10,13,15,19H,4-5,8,11-12H2,1-3H3/t15-,19-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde?
(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde is sourced from PubChem (CID 118983518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).