N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide

C33H37NO8 — CID 10745720

IUPACN-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide
SMILESCOc1ccc(CO[C@H]2O[C@@H]3C4OC4(CO)C[C@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C33H37NO8/c1-22(36)34-33-20-32(21-35)28(42-32)27(29(33)38-17-23-9-5-3-6-10-23)41-31(30(33)39-18-24-11-7-4-8-12-24)40-19-25-13-15-26(37-2)16-14-25/h3-16,27-31,35H,17-21H2,1-2H3,(H,34,36)/t27-,28?,29-,30-,31+,32?,33-/m1/s1
InChIKeyLBDWRVSSYXUSGN-VZBBAGLISA-N
MW575.66 g/mol
LogP3.52
Rot. Bonds12

About N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide

N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide (PubChem CID 10745720) has the molecular formula C33H37NO8 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide
PubChem CID10745720
Molecular FormulaC33H37NO8
Molecular Weight575.66 g/mol
Exact Mass575.25
IUPAC NameN-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide
SMILESCOc1ccc(CO[C@H]2O[C@@H]3C4OC4(CO)C[C@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1
InChIInChI=1S/C33H37NO8/c1-22(36)34-33-20-32(21-35)28(42-32)27(29(33)38-17-23-9-5-3-6-10-23)41-31(30(33)39-18-24-11-7-4-8-12-24)40-19-25-13-15-26(37-2)16-14-25/h3-16,27-31,35H,17-21H2,1-2H3,(H,34,36)/t27-,28?,29-,30-,31+,32?,33-/m1/s1
InChIKeyLBDWRVSSYXUSGN-VZBBAGLISA-N
XLogP3.52
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide?
The IUPAC name of N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide (CID 10745720) is N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide.
What is the SMILES notation for N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide?
The canonical SMILES for N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide is COc1ccc(CO[C@H]2O[C@@H]3C4OC4(CO)C[C@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]3OCc2ccccc2)cc1.
What is the InChIKey of N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide?
The InChIKey is LBDWRVSSYXUSGN-VZBBAGLISA-N. The full InChI is InChI=1S/C33H37NO8/c1-22(36)34-33-20-32(21-35)28(42-32)27(29(33)38-17-23-9-5-3-6-10-23)41-31(30(33)39-18-24-11-7-4-8-12-24)40-19-25-13-15-26(37-2)16-14-25/h3-16,27-31,35H,17-21H2,1-2H3,(H,34,36)/t27-,28?,29-,30-,31+,32?,33-/m1/s1.
What are the key properties of N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide?
N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide has a molecular weight of 575.66 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide is sourced from PubChem (CID 10745720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).