(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol

C46H48N2O4 — CID 163189082

IUPAC(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2[nH]c2c(-c4cc5c(cc4O)[nH]c4c6c(c(C)cc45)O[C@](C)(CCC=C(C)C)C=C6)c(O)c(C)cc23)O1
InChIInChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1
InChIKeyOQOLUTLSOPCBSS-AWSIMMLFSA-N
MW692.90 g/mol
LogP12.47
Rot. Bonds7

About (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol

(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol (PubChem CID 163189082) has the molecular formula C46H48N2O4 and a molecular weight of 692.90 g/mol. Its IUPAC name is (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol.

Molecular Properties

Compound Name(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
PubChem CID163189082
Molecular FormulaC46H48N2O4
Molecular Weight692.90 g/mol
Exact Mass692.36
IUPAC Name(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol
SMILESCC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2[nH]c2c(-c4cc5c(cc4O)[nH]c4c6c(c(C)cc45)O[C@](C)(CCC=C(C)C)C=C6)c(O)c(C)cc23)O1
InChIInChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1
InChIKeyOQOLUTLSOPCBSS-AWSIMMLFSA-N
XLogP12.47
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 512.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol?
The IUPAC name of (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol (CID 163189082) is (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol.
What is the SMILES notation for (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol?
The canonical SMILES for (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol is CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2[nH]c2c(-c4cc5c(cc4O)[nH]c4c6c(c(C)cc45)O[C@](C)(CCC=C(C)C)C=C6)c(O)c(C)cc23)O1.
What is the InChIKey of (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol?
The InChIKey is OQOLUTLSOPCBSS-AWSIMMLFSA-N. The full InChI is InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1.
What are the key properties of (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol?
(3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol has a molecular weight of 692.90 g/mol, XLogP of 12.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol is sourced from PubChem (CID 163189082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).