2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate

C18H23NO5 — CID 90375917

IUPAC2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate
SMILESCC1=CC[C@@]2(O)[C@H](C1)c1ccc(CCO[N+](=O)[O-])cc1OC2(C)C
InChIInChI=1S/C18H23NO5/c1-12-6-8-18(20)15(10-12)14-5-4-13(7-9-23-19(21)22)11-16(14)24-17(18,2)3/h4-6,11,15,20H,7-10H2,1-3H3/t15-,18-/m1/s1
InChIKeyHXHUOKWYSVWBJA-CRAIPNDOSA-N
MW333.38 g/mol
LogP3.16
Rot. Bonds4

About 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate

2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate (PubChem CID 90375917) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate
PubChem CID90375917
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate
SMILESCC1=CC[C@@]2(O)[C@H](C1)c1ccc(CCO[N+](=O)[O-])cc1OC2(C)C
InChIInChI=1S/C18H23NO5/c1-12-6-8-18(20)15(10-12)14-5-4-13(7-9-23-19(21)22)11-16(14)24-17(18,2)3/h4-6,11,15,20H,7-10H2,1-3H3/t15-,18-/m1/s1
InChIKeyHXHUOKWYSVWBJA-CRAIPNDOSA-N
XLogP3.16
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate?
The IUPAC name of 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate (CID 90375917) is 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate.
What is the SMILES notation for 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate?
The canonical SMILES for 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate is CC1=CC[C@@]2(O)[C@H](C1)c1ccc(CCO[N+](=O)[O-])cc1OC2(C)C.
What is the InChIKey of 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate?
The InChIKey is HXHUOKWYSVWBJA-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-6-8-18(20)15(10-12)14-5-4-13(7-9-23-19(21)22)11-16(14)24-17(18,2)3/h4-6,11,15,20H,7-10H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate?
2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate has a molecular weight of 333.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-6a-hydroxy-6,6,9-trimethyl-10,10a-dihydro-7H-benzo[c]chromen-3-yl]ethyl nitrate is sourced from PubChem (CID 90375917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).