[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate

C21H29NO6 — CID 90375377

IUPAC[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate
SMILESCC(C)(CCO[N+](=O)[O-])c1ccc2c(c1)OC(C)(C)[C@@]1(O)CC=C(CO)C[C@H]21
InChIInChI=1S/C21H29NO6/c1-19(2,9-10-27-22(25)26)15-5-6-16-17-11-14(13-23)7-8-21(17,24)20(3,4)28-18(16)12-15/h5-7,12,17,23-24H,8-11,13H2,1-4H3/t17-,21-/m1/s1
InChIKeyGPKAPIFILRNQQF-DYESRHJHSA-N
MW391.46 g/mol
LogP3.26
Rot. Bonds6

About [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate

[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate (PubChem CID 90375377) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate.

Molecular Properties

Compound Name[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate
PubChem CID90375377
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate
SMILESCC(C)(CCO[N+](=O)[O-])c1ccc2c(c1)OC(C)(C)[C@@]1(O)CC=C(CO)C[C@H]21
InChIInChI=1S/C21H29NO6/c1-19(2,9-10-27-22(25)26)15-5-6-16-17-11-14(13-23)7-8-21(17,24)20(3,4)28-18(16)12-15/h5-7,12,17,23-24H,8-11,13H2,1-4H3/t17-,21-/m1/s1
InChIKeyGPKAPIFILRNQQF-DYESRHJHSA-N
XLogP3.26
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate?
The IUPAC name of [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate (CID 90375377) is [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate.
What is the SMILES notation for [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate?
The canonical SMILES for [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate is CC(C)(CCO[N+](=O)[O-])c1ccc2c(c1)OC(C)(C)[C@@]1(O)CC=C(CO)C[C@H]21.
What is the InChIKey of [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate?
The InChIKey is GPKAPIFILRNQQF-DYESRHJHSA-N. The full InChI is InChI=1S/C21H29NO6/c1-19(2,9-10-27-22(25)26)15-5-6-16-17-11-14(13-23)7-8-21(17,24)20(3,4)28-18(16)12-15/h5-7,12,17,23-24H,8-11,13H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate?
[3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate has a molecular weight of 391.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6aR,10aR)-6a-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]-3-methylbutyl] nitrate is sourced from PubChem (CID 90375377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).