(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol

C27H32O6 — CID 102430306

IUPAC(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol
SMILESCC(C)=CCc1c(O)c(C)c(O)c2c1[C@H]1[C@@H]3O[C@@H](C)Cc4cc(O)c(C)c(c43)O[C@@]1(C)OC2
InChIInChI=1S/C27H32O6/c1-12(2)7-8-17-21-18(24(30)15(5)23(17)29)11-31-27(6)22(21)26-20-16(9-13(3)32-26)10-19(28)14(4)25(20)33-27/h7,10,13,22,26,28-30H,8-9,11H2,1-6H3/t13-,22-,26+,27+/m0/s1
InChIKeyLPXNXIXQBYOZFL-VKYYYYTMSA-N
MW452.55 g/mol
LogP5.35
Rot. Bonds2

About (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol

(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol (PubChem CID 102430306) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol.

Molecular Properties

Compound Name(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol
PubChem CID102430306
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol
SMILESCC(C)=CCc1c(O)c(C)c(O)c2c1[C@H]1[C@@H]3O[C@@H](C)Cc4cc(O)c(C)c(c43)O[C@@]1(C)OC2
InChIInChI=1S/C27H32O6/c1-12(2)7-8-17-21-18(24(30)15(5)23(17)29)11-31-27(6)22(21)26-20-16(9-13(3)32-26)10-19(28)14(4)25(20)33-27/h7,10,13,22,26,28-30H,8-9,11H2,1-6H3/t13-,22-,26+,27+/m0/s1
InChIKeyLPXNXIXQBYOZFL-VKYYYYTMSA-N
XLogP5.35
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol?
The IUPAC name of (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol (CID 102430306) is (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol.
What is the SMILES notation for (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol?
The canonical SMILES for (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol is CC(C)=CCc1c(O)c(C)c(O)c2c1[C@H]1[C@@H]3O[C@@H](C)Cc4cc(O)c(C)c(c43)O[C@@]1(C)OC2.
What is the InChIKey of (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol?
The InChIKey is LPXNXIXQBYOZFL-VKYYYYTMSA-N. The full InChI is InChI=1S/C27H32O6/c1-12(2)7-8-17-21-18(24(30)15(5)23(17)29)11-31-27(6)22(21)26-20-16(9-13(3)32-26)10-19(28)14(4)25(20)33-27/h7,10,13,22,26,28-30H,8-9,11H2,1-6H3/t13-,22-,26+,27+/m0/s1.
What are the key properties of (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol?
(1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol has a molecular weight of 452.55 g/mol, XLogP of 5.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11R,19S)-6,11,14,19-tetramethyl-4-(3-methylbut-2-enyl)-10,12,20-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-3(8),4,6,13(21),14,16-hexaene-5,7,15-triol is sourced from PubChem (CID 102430306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).