(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol

C32H37NO4 — CID 170706357

IUPAC(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]34CCCc3ccccc34)cc2)CC1
InChIInChI=1S/C32H37NO4/c1-35-31(36-2)24-15-18-33(19-16-24)26-11-9-23(10-12-26)30-28-14-13-27(34)20-25(28)21-37-32(30)17-5-7-22-6-3-4-8-29(22)32/h3-4,6,8-14,20,24,30-31,34H,5,7,15-19,21H2,1-2H3/t30-,32+/m0/s1
InChIKeySJCXQZBGBCIRGS-XDFJSJKPSA-N
MW499.65 g/mol
LogP6.12
Rot. Bonds5

About (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol

(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol (PubChem CID 170706357) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol
PubChem CID170706357
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol
SMILESCOC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]34CCCc3ccccc34)cc2)CC1
InChIInChI=1S/C32H37NO4/c1-35-31(36-2)24-15-18-33(19-16-24)26-11-9-23(10-12-26)30-28-14-13-27(34)20-25(28)21-37-32(30)17-5-7-22-6-3-4-8-29(22)32/h3-4,6,8-14,20,24,30-31,34H,5,7,15-19,21H2,1-2H3/t30-,32+/m0/s1
InChIKeySJCXQZBGBCIRGS-XDFJSJKPSA-N
XLogP6.12
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol?
The IUPAC name of (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol (CID 170706357) is (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol.
What is the SMILES notation for (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol?
The canonical SMILES for (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol is COC(OC)C1CCN(c2ccc([C@H]3c4ccc(O)cc4CO[C@@]34CCCc3ccccc34)cc2)CC1.
What is the InChIKey of (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol?
The InChIKey is SJCXQZBGBCIRGS-XDFJSJKPSA-N. The full InChI is InChI=1S/C32H37NO4/c1-35-31(36-2)24-15-18-33(19-16-24)26-11-9-23(10-12-26)30-28-14-13-27(34)20-25(28)21-37-32(30)17-5-7-22-6-3-4-8-29(22)32/h3-4,6,8-14,20,24,30-31,34H,5,7,15-19,21H2,1-2H3/t30-,32+/m0/s1.
What are the key properties of (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol?
(3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol has a molecular weight of 499.65 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]spiro[1,4-dihydroisochromene-3,4'-2,3-dihydro-1H-naphthalene]-7-ol is sourced from PubChem (CID 170706357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).