tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate

C29H41NO9 — CID 11534043

IUPACtert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate
SMILESC=C=C(O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO9/c1-10-21(20(30-25(31)38-26(2,3)4)15-18-11-13-19(32-9)14-12-18)35-24-23-22(36-28(7,8)37-23)16-33-29(24)17-34-27(5,6)39-29/h11-14,20,22-24H,1,15-17H2,2-9H3,(H,30,31)/t20?,22-,23-,24+,29+/m1/s1
InChIKeyKZSCREDBFNNHQN-KKOBEXANSA-N
MW547.65 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate

tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate (PubChem CID 11534043) has the molecular formula C29H41NO9 and a molecular weight of 547.65 g/mol. Its IUPAC name is tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate
PubChem CID11534043
Molecular FormulaC29H41NO9
Molecular Weight547.65 g/mol
Exact Mass547.28
IUPAC Nametert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate
SMILESC=C=C(O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO9/c1-10-21(20(30-25(31)38-26(2,3)4)15-18-11-13-19(32-9)14-12-18)35-24-23-22(36-28(7,8)37-23)16-33-29(24)17-34-27(5,6)39-29/h11-14,20,22-24H,1,15-17H2,2-9H3,(H,30,31)/t20?,22-,23-,24+,29+/m1/s1
InChIKeyKZSCREDBFNNHQN-KKOBEXANSA-N
XLogP4.21
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate (CID 11534043) is tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate is C=C=C(O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2)C(Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate?
The InChIKey is KZSCREDBFNNHQN-KKOBEXANSA-N. The full InChI is InChI=1S/C29H41NO9/c1-10-21(20(30-25(31)38-26(2,3)4)15-18-11-13-19(32-9)14-12-18)35-24-23-22(36-28(7,8)37-23)16-33-29(24)17-34-27(5,6)39-29/h11-14,20,22-24H,1,15-17H2,2-9H3,(H,30,31)/t20?,22-,23-,24+,29+/m1/s1.
What are the key properties of tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate?
tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate has a molecular weight of 547.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate is sourced from PubChem (CID 11534043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).