(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C34H30O6 — CID 10578232

IUPAC(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1ccc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c1cc(OC)c1ccc3ccc4ccccc4c3c12
InChIInChI=1S/C34H30O6/c1-32(2)33(3)16-17-34(32,40-30(33)35)31(36)39-25-15-14-24(37-4)23-18-26(38-5)22-13-12-20-11-10-19-8-6-7-9-21(19)27(20)29(22)28(23)25/h6-15,18H,16-17H2,1-5H3/t33-,34+/m0/s1
InChIKeyYBLSLKUUTICXOF-SZAHLOSFSA-N
MW534.61 g/mol
LogP7.34
Rot. Bonds4

About (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10578232) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10578232
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1ccc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c1cc(OC)c1ccc3ccc4ccccc4c3c12
InChIInChI=1S/C34H30O6/c1-32(2)33(3)16-17-34(32,40-30(33)35)31(36)39-25-15-14-24(37-4)23-18-26(38-5)22-13-12-20-11-10-19-8-6-7-9-21(19)27(20)29(22)28(23)25/h6-15,18H,16-17H2,1-5H3/t33-,34+/m0/s1
InChIKeyYBLSLKUUTICXOF-SZAHLOSFSA-N
XLogP7.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10578232) is (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1ccc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c2c1cc(OC)c1ccc3ccc4ccccc4c3c12.
What is the InChIKey of (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YBLSLKUUTICXOF-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H30O6/c1-32(2)33(3)16-17-34(32,40-30(33)35)31(36)39-25-15-14-24(37-4)23-18-26(38-5)22-13-12-20-11-10-19-8-6-7-9-21(19)27(20)29(22)28(23)25/h6-15,18H,16-17H2,1-5H3/t33-,34+/m0/s1.
What are the key properties of (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,10-dimethoxy-4-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10578232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).