(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene

C13H16O — CID 90806765

IUPAC(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene
SMILESC1=CC2CO[C@H]3CC=CC[C@@H]3C2C=C1
InChIInChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-6,10-13H,7-9H2/t10?,11?,12-,13+/m1/s1
InChIKeyHZJVTMOJRDVTDN-TUUUFIMRSA-N
MW188.27 g/mol
LogP2.71
Rot. Bonds

About (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene

(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene (PubChem CID 90806765) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene
PubChem CID90806765
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene
SMILESC1=CC2CO[C@H]3CC=CC[C@@H]3C2C=C1
InChIInChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-6,10-13H,7-9H2/t10?,11?,12-,13+/m1/s1
InChIKeyHZJVTMOJRDVTDN-TUUUFIMRSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene?
The IUPAC name of (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene (CID 90806765) is (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene.
What is the SMILES notation for (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene?
The canonical SMILES for (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene is C1=CC2CO[C@H]3CC=CC[C@@H]3C2C=C1.
What is the InChIKey of (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene?
The InChIKey is HZJVTMOJRDVTDN-TUUUFIMRSA-N. The full InChI is InChI=1S/C13H16O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-6,10-13H,7-9H2/t10?,11?,12-,13+/m1/s1.
What are the key properties of (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene?
(4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene has a molecular weight of 188.27 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-4,4a,6,6a,10a,10b-hexahydro-1H-benzo[c]chromene is sourced from PubChem (CID 90806765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).