[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol

C17H29NO3 — CID 135014742

IUPAC[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol
SMILESCCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1CO
InChIInChI=1S/C17H29NO3/c1-5-6-12-10(9-19)15-18(21-12)13-11-7-8-17(4,14(13)20-15)16(11,2)3/h10-15,19H,5-9H2,1-4H3/t10?,11?,12?,13?,14-,15?,17?/m1/s1
InChIKeyTZADIXKJYOKHQD-NUOROBHPSA-N
MW295.42 g/mol
LogP2.56
Rot. Bonds3

About [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol

[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol (PubChem CID 135014742) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol.

Molecular Properties

Compound Name[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol
PubChem CID135014742
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol
SMILESCCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1CO
InChIInChI=1S/C17H29NO3/c1-5-6-12-10(9-19)15-18(21-12)13-11-7-8-17(4,14(13)20-15)16(11,2)3/h10-15,19H,5-9H2,1-4H3/t10?,11?,12?,13?,14-,15?,17?/m1/s1
InChIKeyTZADIXKJYOKHQD-NUOROBHPSA-N
XLogP2.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol?
The IUPAC name of [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol (CID 135014742) is [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol.
What is the SMILES notation for [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol?
The canonical SMILES for [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol is CCCC1ON2C(O[C@@H]3C2C2CCC3(C)C2(C)C)C1CO.
What is the InChIKey of [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol?
The InChIKey is TZADIXKJYOKHQD-NUOROBHPSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-6-12-10(9-19)15-18(21-12)13-11-7-8-17(4,14(13)20-15)16(11,2)3/h10-15,19H,5-9H2,1-4H3/t10?,11?,12?,13?,14-,15?,17?/m1/s1.
What are the key properties of [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol?
[(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol has a molecular weight of 295.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-10,13,13-trimethyl-5-propyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecan-6-yl]methanol is sourced from PubChem (CID 135014742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).