(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene

C17H16O2 — CID 98153987

IUPAC(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C17H16O2/c1-18-16-12-5-3-4-6-13(12)17(19-2)15-11-8-7-10(9-11)14(15)16/h3-8,10-11H,9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMVNKVWQSNVLBIV-QWRGUYRKSA-N
MW252.31 g/mol
LogP4.00
Rot. Bonds2

About (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene

(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene (PubChem CID 98153987) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene.

Molecular Properties

Compound Name(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
PubChem CID98153987
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C17H16O2/c1-18-16-12-5-3-4-6-13(12)17(19-2)15-11-8-7-10(9-11)14(15)16/h3-8,10-11H,9H2,1-2H3/t10-,11-/m0/s1
InChIKeyMVNKVWQSNVLBIV-QWRGUYRKSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,8S,12R)-3,10-dimethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaene
CID 14971118
(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 10860110
3,10-dimethoxypentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17,19-nonaene
CID 91742181
(1R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene-3,10-diol
CID 58218990
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406580
(1R,12R)-3,10-dimethoxy-5,8-diphenyltetracyclo[10.2.2.02,11.04,9]hexadeca-2,4,6,8,10,13-hexaene
CID 98164270
(10-phenoxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406847
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
CID 163406553
[10-[hydroxy(phenyl)phosphoryl]oxy-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl]oxy-phenylphosphinic acid
CID 102217706
(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
CID 101057057
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde
CID 102069528

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene?
The IUPAC name of (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene (CID 98153987) is (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene.
What is the SMILES notation for (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene?
The canonical SMILES for (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene is COc1c2c(c(OC)c3ccccc13)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene?
The InChIKey is MVNKVWQSNVLBIV-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H16O2/c1-18-16-12-5-3-4-6-13(12)17(19-2)15-11-8-7-10(9-11)14(15)16/h3-8,10-11H,9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene?
(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene has a molecular weight of 252.31 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene is sourced from PubChem (CID 98153987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).