(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol

C29H49NO5 — CID 11179371

IUPAC(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
SMILESCCCCCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,27+,28+/m0/s1
InChIKeyZIPSQLYRIOOPDD-UZINISAASA-N
MW491.71 g/mol
LogP5.71
Rot. Bonds18

About (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol

(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol (PubChem CID 11179371) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
PubChem CID11179371
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Name(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
SMILESCCCCCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,27+,28+/m0/s1
InChIKeyZIPSQLYRIOOPDD-UZINISAASA-N
XLogP5.71
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol?
The IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol (CID 11179371) is (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol.
What is the SMILES notation for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol?
The canonical SMILES for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol is CCCCCCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol?
The InChIKey is ZIPSQLYRIOOPDD-UZINISAASA-N. The full InChI is InChI=1S/C29H49NO5/c1-4-5-6-7-8-9-10-11-12-16-20-30-24(19-21-31)25-26(32-22-23-17-14-13-15-18-23)27-28(33-25)35-29(2,3)34-27/h13-15,17-18,24-28,30-31H,4-12,16,19-22H2,1-3H3/t24-,25+,26-,27+,28+/m0/s1.
What are the key properties of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol?
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol has a molecular weight of 491.71 g/mol, XLogP of 5.71, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol is sourced from PubChem (CID 11179371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).