2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane

C29H35O4P — CID 155575882

IUPAC2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane
SMILESC=C1Oc2cc(CCCCC)cc(OP3OCCC(c4ccccc4)O3)c2C2C=C(C)CCC12
InChIInChI=1S/C29H35O4P/c1-4-5-7-10-22-18-27-29(25-17-20(2)13-14-24(25)21(3)31-27)28(19-22)33-34-30-16-15-26(32-34)23-11-8-6-9-12-23/h6,8-9,11-12,17-19,24-26H,3-5,7,10,13-16H2,1-2H3
InChIKeyMXIUBWCASUTFAI-UHFFFAOYSA-N
MW478.57 g/mol
LogP8.55
Rot. Bonds7

About 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane

2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane (PubChem CID 155575882) has the molecular formula C29H35O4P and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane
PubChem CID155575882
Molecular FormulaC29H35O4P
Molecular Weight478.57 g/mol
Exact Mass478.23
IUPAC Name2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane
SMILESC=C1Oc2cc(CCCCC)cc(OP3OCCC(c4ccccc4)O3)c2C2C=C(C)CCC12
InChIInChI=1S/C29H35O4P/c1-4-5-7-10-22-18-27-29(25-17-20(2)13-14-24(25)21(3)31-27)28(19-22)33-34-30-16-15-26(32-34)23-11-8-6-9-12-23/h6,8-9,11-12,17-19,24-26H,3-5,7,10,13-16H2,1-2H3
InChIKeyMXIUBWCASUTFAI-UHFFFAOYSA-N
XLogP8.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane?
The IUPAC name of 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane (CID 155575882) is 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane.
What is the SMILES notation for 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane?
The canonical SMILES for 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane is C=C1Oc2cc(CCCCC)cc(OP3OCCC(c4ccccc4)O3)c2C2C=C(C)CCC12.
What is the InChIKey of 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane?
The InChIKey is MXIUBWCASUTFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O4P/c1-4-5-7-10-22-18-27-29(25-17-20(2)13-14-24(25)21(3)31-27)28(19-22)33-34-30-16-15-26(32-34)23-11-8-6-9-12-23/h6,8-9,11-12,17-19,24-26H,3-5,7,10,13-16H2,1-2H3.
What are the key properties of 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane?
2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane has a molecular weight of 478.57 g/mol, XLogP of 8.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane is sourced from PubChem (CID 155575882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).