1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one

C29H46O5 — CID 162912845

IUPAC1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1COC(OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)[C@H](CC(C)=O)[C@H]1CC(C)=O
InChIInChI=1S/C29H46O5/c1-18-9-8-11-29(7)12-10-23(16-26(18)29)28(5,6)34-27-25(15-21(4)32)24(14-20(3)31)22(17-33-27)13-19(2)30/h9,22-27H,8,10-17H2,1-7H3/t22-,23-,24+,25-,26+,27?,29-/m1/s1
InChIKeyZBPRCHQHMTWQGF-HIFMHDRMSA-N
MW474.68 g/mol
LogP6.09
Rot. Bonds9

About 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one

1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one (PubChem CID 162912845) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one
PubChem CID162912845
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1COC(OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)[C@H](CC(C)=O)[C@H]1CC(C)=O
InChIInChI=1S/C29H46O5/c1-18-9-8-11-29(7)12-10-23(16-26(18)29)28(5,6)34-27-25(15-21(4)32)24(14-20(3)31)22(17-33-27)13-19(2)30/h9,22-27H,8,10-17H2,1-7H3/t22-,23-,24+,25-,26+,27?,29-/m1/s1
InChIKeyZBPRCHQHMTWQGF-HIFMHDRMSA-N
XLogP6.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one (CID 162912845) is 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one is CC(=O)C[C@@H]1COC(OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)[C@H](CC(C)=O)[C@H]1CC(C)=O.
What is the InChIKey of 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one?
The InChIKey is ZBPRCHQHMTWQGF-HIFMHDRMSA-N. The full InChI is InChI=1S/C29H46O5/c1-18-9-8-11-29(7)12-10-23(16-26(18)29)28(5,6)34-27-25(15-21(4)32)24(14-20(3)31)22(17-33-27)13-19(2)30/h9,22-27H,8,10-17H2,1-7H3/t22-,23-,24+,25-,26+,27?,29-/m1/s1.
What are the key properties of 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one?
1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one has a molecular weight of 474.68 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5R)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-bis(2-oxopropyl)oxan-3-yl]propan-2-one is sourced from PubChem (CID 162912845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).