(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene

C26H32O3 — CID 101333164

About (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene

(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene (PubChem CID 101333164) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene.

Molecular Properties

• Compound Name: (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
• PubChem CID: 101333164
• Molecular Formula: C26H32O3
• Molecular Weight: 392.54 g/mol
• Exact Mass: 392.24
• IUPAC Name: (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
• SMILES: COCOc1cc(/C=C/c2ccccc2)cc2c1[C@H]1C[C@@H](C)CC[C@@H]1C(C)(C)O2
• InChI: InChI=1S/C26H32O3/c1-18-10-13-22-21(14-18)25-23(28-17-27-4)15-20(16-24(25)29-26(22,2)3)12-11-19-8-6-5-7-9-19/h5-9,11-12,15-16,18,21-22H,10,13-14,17H2,1-4H3/b12-11+/t18-,21-,22-/m0/s1
• InChIKey: TTXWXIJFVIWGKK-NMZRIQAESA-N
• XLogP: 6.53
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.54
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene?

The IUPAC name of (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene (CID 101333164) is (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene.

What is the SMILES notation for (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene?

The canonical SMILES for (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene is COCOc1cc(/C=C/c2ccccc2)cc2c1[C@H]1C[C@@H](C)CC[C@@H]1C(C)(C)O2.

What is the InChIKey of (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene?

The InChIKey is TTXWXIJFVIWGKK-NMZRIQAESA-N. The full InChI is InChI=1S/C26H32O3/c1-18-10-13-22-21(14-18)25-23(28-17-27-4)15-20(16-24(25)29-26(22,2)3)12-11-19-8-6-5-7-9-19/h5-9,11-12,15-16,18,21-22H,10,13-14,17H2,1-4H3/b12-11+/t18-,21-,22-/m0/s1.

What are the key properties of (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene?

(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene has a molecular weight of 392.54 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene is sourced from PubChem (CID 101333164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).