(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole

C19H27NO — CID 70672831

IUPAC(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18?,19-/m0/s1
InChIKeySCKSLOGCTFJAGD-CJESRSHOSA-N
MW285.43 g/mol
LogP5.04
Rot. Bonds

About (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole

(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole (PubChem CID 70672831) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
PubChem CID70672831
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole
SMILESCC12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2
InChIInChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18?,19-/m0/s1
InChIKeySCKSLOGCTFJAGD-CJESRSHOSA-N
XLogP5.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-17-yl]methanol
CID 44592026
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CID 10673216
(4R)-4-[(1S,2R,13S,14S,17R,18R)-2,9,9,18-tetramethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-yl]pentanoic acid
CID 71463074
(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
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(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
CID 155530595
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Frequently Asked Questions

What is the IUPAC name of (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The IUPAC name of (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole (CID 70672831) is (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole.
What is the SMILES notation for (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The canonical SMILES for (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole is CC12CCCC=C1[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2.
What is the InChIKey of (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
The InChIKey is SCKSLOGCTFJAGD-CJESRSHOSA-N. The full InChI is InChI=1S/C19H27NO/c1-17(2)14-8-10-18(3)9-6-5-7-15(18)19(14,4)11-13-12-20-21-16(13)17/h7,12,14H,5-6,8-11H2,1-4H3/t14-,18?,19-/m0/s1.
What are the key properties of (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole?
(6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole has a molecular weight of 285.43 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS)-4a,7,7,11a-tetramethyl-3,4,5,6,6a,11-hexahydro-2H-naphtho[1,2-f][1,2]benzoxazole is sourced from PubChem (CID 70672831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).