N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine

C32H39NO3 — CID 110076240

IUPACN-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)CCc3ccccc3)cc1OC2(C)C
InChIInChI=1S/C32H39NO3/c1-23-15-16-28-31(35-23)27-20-29(34-22-25-13-9-6-10-14-25)26(19-30(27)36-32(28,2)3)21-33(4)18-17-24-11-7-5-8-12-24/h5-14,19-20,23,28,31H,15-18,21-22H2,1-4H3/t23-,28-,31+/m0/s1
InChIKeyYVYWWBFVDMPKJO-LAJKQIPCSA-N
MW485.67 g/mol
LogP6.97
Rot. Bonds8

About N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine

N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine (PubChem CID 110076240) has the molecular formula C32H39NO3 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine
PubChem CID110076240
Molecular FormulaC32H39NO3
Molecular Weight485.67 g/mol
Exact Mass485.29
IUPAC NameN-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine
SMILESC[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)CCc3ccccc3)cc1OC2(C)C
InChIInChI=1S/C32H39NO3/c1-23-15-16-28-31(35-23)27-20-29(34-22-25-13-9-6-10-14-25)26(19-30(27)36-32(28,2)3)21-33(4)18-17-24-11-7-5-8-12-24/h5-14,19-20,23,28,31H,15-18,21-22H2,1-4H3/t23-,28-,31+/m0/s1
InChIKeyYVYWWBFVDMPKJO-LAJKQIPCSA-N
XLogP6.97
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine (CID 110076240) is N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine is C[C@H]1CC[C@H]2[C@H](O1)c1cc(OCc3ccccc3)c(CN(C)CCc3ccccc3)cc1OC2(C)C.
What is the InChIKey of N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine?
The InChIKey is YVYWWBFVDMPKJO-LAJKQIPCSA-N. The full InChI is InChI=1S/C32H39NO3/c1-23-15-16-28-31(35-23)27-20-29(34-22-25-13-9-6-10-14-25)26(19-30(27)36-32(28,2)3)21-33(4)18-17-24-11-7-5-8-12-24/h5-14,19-20,23,28,31H,15-18,21-22H2,1-4H3/t23-,28-,31+/m0/s1.
What are the key properties of N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine?
N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine has a molecular weight of 485.67 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-8-yl]methyl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 110076240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).