(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene

C42H62O6 — CID 15266031

IUPAC(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)[C@@H]1O[C@H]2C2C1[C@@H]1O[C@H]2c2cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C42H62O6/c1-5-9-13-17-21-43-33-25-29-30(26-34(33)44-22-18-14-10-6-2)40-38-37(39(29)47-40)41-31-27-35(45-23-19-15-11-7-3)36(28-32(31)42(38)48-41)46-24-20-16-12-8-4/h25-28,37-42H,5-24H2,1-4H3/t37?,38?,39-,40+,41+,42-
InChIKeyLSQFPVWPOXGTOQ-DOOQPAALSA-N
MW662.95 g/mol
LogP11.71
Rot. Bonds24

About (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene

(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene (PubChem CID 15266031) has the molecular formula C42H62O6 and a molecular weight of 662.95 g/mol. Its IUPAC name is (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene.

Molecular Properties

Compound Name(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene
PubChem CID15266031
Molecular FormulaC42H62O6
Molecular Weight662.95 g/mol
Exact Mass662.45
IUPAC Name(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)[C@@H]1O[C@H]2C2C1[C@@H]1O[C@H]2c2cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C42H62O6/c1-5-9-13-17-21-43-33-25-29-30(26-34(33)44-22-18-14-10-6-2)40-38-37(39(29)47-40)41-31-27-35(45-23-19-15-11-7-3)36(28-32(31)42(38)48-41)46-24-20-16-12-8-4/h25-28,37-42H,5-24H2,1-4H3/t37?,38?,39-,40+,41+,42-
InChIKeyLSQFPVWPOXGTOQ-DOOQPAALSA-N
XLogP11.71
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine
CID 21263548
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
9-(9H-fluoren-9-yl)-2,3,6,7-tetraoctoxy-9H-fluorene
CID 102164450
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
5,6-dihexoxy-2-benzofuran
CID 10591659
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182

Frequently Asked Questions

What is the IUPAC name of (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene?
The IUPAC name of (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene (CID 15266031) is (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene.
What is the SMILES notation for (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene?
The canonical SMILES for (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene is CCCCCCOc1cc2c(cc1OCCCCCC)[C@@H]1O[C@H]2C2C1[C@@H]1O[C@H]2c2cc(OCCCCCC)c(OCCCCCC)cc21.
What is the InChIKey of (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene?
The InChIKey is LSQFPVWPOXGTOQ-DOOQPAALSA-N. The full InChI is InChI=1S/C42H62O6/c1-5-9-13-17-21-43-33-25-29-30(26-34(33)44-22-18-14-10-6-2)40-38-37(39(29)47-40)41-31-27-35(45-23-19-15-11-7-3)36(28-32(31)42(38)48-41)46-24-20-16-12-8-4/h25-28,37-42H,5-24H2,1-4H3/t37?,38?,39-,40+,41+,42-.
What are the key properties of (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene?
(1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene has a molecular weight of 662.95 g/mol, XLogP of 11.71, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10S,12R)-6,7,15,16-tetrahexoxy-19,20-dioxahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-4,6,8,13,15,17-hexaene is sourced from PubChem (CID 15266031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).