8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate

C30H48O6 — CID 67615955

IUPAC8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate
SMILESCOCO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@@H](CCCCCCCCOC(C)=O)[C@@]1(C)CC3
InChIInChI=1S/C30H48O6/c1-21(31)34-18-10-8-6-5-7-9-11-22-12-13-24-27-25(15-17-29(22,24)2)30(3)16-14-23(35-20-33-4)19-26(30)28(32)36-27/h22-24,26H,5-20H2,1-4H3/t22-,23+,24+,26-,29-,30-/m1/s1
InChIKeyQCFWDEDFNMUAQN-JLQNTOJXSA-N
MW504.71 g/mol
LogP6.71
Rot. Bonds12

About 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate

8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate (PubChem CID 67615955) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate.

Molecular Properties

Compound Name8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate
PubChem CID67615955
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate
SMILESCOCO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@@H](CCCCCCCCOC(C)=O)[C@@]1(C)CC3
InChIInChI=1S/C30H48O6/c1-21(31)34-18-10-8-6-5-7-9-11-22-12-13-24-27-25(15-17-29(22,24)2)30(3)16-14-23(35-20-33-4)19-26(30)28(32)36-27/h22-24,26H,5-20H2,1-4H3/t22-,23+,24+,26-,29-,30-/m1/s1
InChIKeyQCFWDEDFNMUAQN-JLQNTOJXSA-N
XLogP6.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate?
The IUPAC name of 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate (CID 67615955) is 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate.
What is the SMILES notation for 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate?
The canonical SMILES for 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate is COCO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@@H](CCCCCCCCOC(C)=O)[C@@]1(C)CC3.
What is the InChIKey of 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate?
The InChIKey is QCFWDEDFNMUAQN-JLQNTOJXSA-N. The full InChI is InChI=1S/C30H48O6/c1-21(31)34-18-10-8-6-5-7-9-11-22-12-13-24-27-25(15-17-29(22,24)2)30(3)16-14-23(35-20-33-4)19-26(30)28(32)36-27/h22-24,26H,5-20H2,1-4H3/t22-,23+,24+,26-,29-,30-/m1/s1.
What are the key properties of 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate?
8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate has a molecular weight of 504.71 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate is sourced from PubChem (CID 67615955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).