tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C17H29NO6S — CID 11153063

IUPACtert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESC=CCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](S)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6S/c1-7-8-20-14-11(18-15(19)24-16(2,3)4)13(25)12-10(22-14)9-21-17(5,6)23-12/h7,10-14,25H,1,8-9H2,2-6H3,(H,18,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQIIKDAUGNHANQV-DHGKCCLASA-N
MW375.49 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 11153063) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
PubChem CID11153063
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Nametert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
SMILESC=CCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](S)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6S/c1-7-8-20-14-11(18-15(19)24-16(2,3)4)13(25)12-10(22-14)9-21-17(5,6)23-12/h7,10-14,25H,1,8-9H2,2-6H3,(H,18,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQIIKDAUGNHANQV-DHGKCCLASA-N
XLogP2.26
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 11153063) is tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is C=CCO[C@@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](S)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
The InChIKey is QIIKDAUGNHANQV-DHGKCCLASA-N. The full InChI is InChI=1S/C17H29NO6S/c1-7-8-20-14-11(18-15(19)24-16(2,3)4)13(25)12-10(22-14)9-21-17(5,6)23-12/h7,10-14,25H,1,8-9H2,2-6H3,(H,18,19)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?
tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,7S,8R,8aR)-2,2-dimethyl-6-prop-2-enoxy-8-sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 11153063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).